(S)-3-amino-1-(3-aminophenyl)-4-(1H-imidazol-4-yl)butan-2-one dihydrochloride

ID: ALA553052

Chembl Id: CHEMBL553052

PubChem CID: 44307651

Max Phase: Preclinical

Molecular Formula: C13H18Cl2N4O

Molecular Weight: 244.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Nc1cccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)c1

Standard InChI:  InChI=1S/C13H16N4O.2ClH/c14-10-3-1-2-9(4-10)5-13(18)12(15)6-11-7-16-8-17-11;;/h1-4,7-8,12H,5-6,14-15H2,(H,16,17);2*1H/t12-;;/m0../s1

Standard InChI Key:  XUXHVVRHINMQBX-LTCKWSDVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 244.30

Molecular Weight (Monoisotopic): 244.1324

AlogP: 0.67

#Rotatable Bonds: 5

Polar Surface Area: 97.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.09

CX Basic pKa: 7.54

CX LogP: 0.32

CX LogD: -0.06

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.67

Np Likeness Score: -0.34

References

1. Dancer JE, Ford MJ, Hamilton K, Kilkelly M, Lindell SD, O'Mahony MJ, Saville-Stones EA.  (1996)  Synthesis of potent inhibitors of histidinol dehydrogenase,  6  (17): [10.1016/0960-894X(96)00384-8]

Source

Source(1):

• Scientific Literature