ID: ALA3596552

Max Phase: Preclinical

Molecular Formula: C19H19ClN6O3

Molecular Weight: 378.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)n[nH]2)cc1

Standard InChI:  InChI=1S/C19H18N6O3.ClH/c20-19(21)23-12-3-1-11(2-4-12)14-10-15(25-24-14)18(26)22-13-5-6-16-17(9-13)28-8-7-27-16;/h1-6,9-10H,7-8H2,(H,22,26)(H,24,25)(H4,20,21,23);1H

Standard InChI Key:  HFPKAGRSGJEIAO-UHFFFAOYSA-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: 378.39

Molecular Weight (Monoisotopic): 378.1440

AlogP: 2.41

#Rotatable Bonds: 4

Polar Surface Area: 138.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.75

CX Basic pKa: 7.98

CX LogP: 1.70

CX LogD: 1.13

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.35

Np Likeness Score: -1.45

References

1. Zhao J, Sun N, Gao Y, Lv D, Liu Y, Jiang Y, Dong G, Chen Q, Li W, Zhou Y, Zhu J, Sheng C, Lv J.  (2014)  Discovery of novel guanidinophenylpyrazole human acrosin inhibitors by molecular hybridization,  5  (10): [10.1039/C4MD00160E]

Source

Source(1):

• Scientific Literature