Molecule

2-amino-3-(1H-indol-3-yl)propanamide

AlkaPlorer ID: AK019567

Synonym: None

IUPAC Name: (2S)-2-amino-3-(1H-indol-3-yl)propanamide

SMILES: N=C(O)[C@@H](N)CC1=CNC2=CC=CC=C12

InChI: InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1

InChIKey: JLSKPBDKNIXMBS-VIFPVBQESA-N

PubChem CID: 439356

CAS: 20696-57-5

LOTUS: LTS0208848

NPASS: NPC326010

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Daphnia pulex	Daphnia	Daphniidae	Diplostraca	Branchiopoda	Arthropoda	Metazoa	Eukaryota

Molecule Weight: 203.245

TPSA？: 85.88999999999999

MolLogP？: 1.5729699999999995

Number of H-Donors: 4

Number of H-Acceptors: 2

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	IC50	9900000.0	nM	10.1016/j.bmcl.2018.12.027
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	IC50	15700000.0	nM	10.1016/j.bmcl.2018.12.027
None	ADMET	LogP app	-5.56	None	10.1016/j.bmc.2007.03.040
None	No relevant target	LogP	0.3	None	10.1016/j.bmc.2007.03.040

AKRT ID	Reaction	Reaction Link ID
AKRT011111	COC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1.NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12>>N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	enzymemap_73500
AKRT016199	N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O>>NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	enzymemap_67925
AKRT017192	NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12>>NC(=O)/C(N)=C/c1c[nH]c2ccccc12	enzymemap_20535
AKRT017193	NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12>>N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	TRYPTOPHANAMIDASE-RXN
AKRT019788	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O>>NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	TRYPTOPHANAMIDASE-RXN