ID: ALA2204969

Max Phase: Preclinical

Molecular Formula: C13H17ClN4O2

Molecular Weight: 296.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(CCl)NCC[C@@H](NC(=O)c1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C13H17ClN4O2/c14-8-11(15)17-7-6-10(12(16)19)18-13(20)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,15,17)(H2,16,19)(H,18,20)/t10-/m1/s1

Standard InChI Key:  IAKMIGXXBMMXSY-SNVBAGLBSA-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

Properties

Molecular Weight: 296.76

Molecular Weight (Monoisotopic): 296.1040

AlogP: 0.47

#Rotatable Bonds: 7

Polar Surface Area: 108.07

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.91

CX LogP: -0.33

CX LogD: -2.49

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.33

Np Likeness Score: -0.50

References

1. Bicker KL, Anguish L, Chumanevich AA, Cameron MD, Cui X, Witalison E, Subramanian V, Zhang X, Chumanevich AP, Hofseth LJ, Coonrod SA, Thompson PR..  (2012)  D-amino acid based protein arginine deiminase inhibitors: Synthesis, pharmacokinetics, and in cellulo efficacy.,  3  (12): [PMID:23420624] [10.1021/ml300288d]

Source

Source(1):

• Scientific Literature