Molecule

Dinorbatzelladine A

AlkaPlorer ID: AK094102

Synonym: None

IUPAC Name: 9-[(3R)-1-amino-4-[4-(diaminomethylideneamino)butoxycarbonyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]nonyl (1S,4S,5S,6R,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate

Structure

SMILES: CCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@@H](C(=O)OCCCCCCCCC[C@H]4NC(=N)N5CCCC5=C4C(=O)OCCCCNC(=N)N)[C@@H](C)N=C(N1)N23

InChI: InChI=1S/C40H69N9O4/c1-3-4-5-9-12-18-29-27-30-21-22-33-34(28(2)45-40(46-29)49(30)33)36(50)52-25-15-11-8-6-7-10-13-19-31-35(32-20-17-24-48(32)39(43)47-31)37(51)53-26-16-14-23-44-38(41)42/h28-31,33-34H,3-27H2,1-2H3,(H2,43,47)(H,45,46)(H4,41,42,44)/t28-,29-,30+,31-,33+,34+/m1/s1

InChIKey: LDHICUSXTFKRBQ-KWMHPOLCSA-N

Reference

PubChem CID: 44480730

SuperNatural Ⅲ: SN0202390-01

NPASS: NPC311244

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Monanchora arbuscula	Monanchora	Crambeidae	Poecilosclerida	Demospongiae	Porifera	Metazoa	Eukaryota
Clathria calla	Clathria	Microcionidae	Poecilosclerida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 740.0509999999999

TPSA？: 181.25000000000003

MolLogP？: 5.643040000000007

Number of H-Donors: 6

Number of H-Acceptors: 9

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A549	GI50	4900.0	nM	10.1021/np900244g
Homo sapiens	A549	LC50	5400.0	nM	10.1021/np900244g
Homo sapiens	A549	TGI	5100.0	nM	10.1021/np900244g
Homo sapiens	HT-29	GI50	1900.0	nM	10.1021/np900244g
Homo sapiens	HT-29	LC50	7600.0	nM	10.1021/np900244g
Homo sapiens	HT-29	TGI	4200.0	nM	10.1021/np900244g
Homo sapiens	MDA-MB-231	GI50	3000.0	nM	10.1021/np900244g
Homo sapiens	MDA-MB-231	LC50	4600.0	nM	10.1021/np900244g
Homo sapiens	MDA-MB-231	TGI	3800.0	nM	10.1021/np900244g
Plasmodium falciparum	Plasmodium falciparum	IC50	900.0	nM	10.1021/np900244g