ID: ALA5270127

Max Phase: Preclinical

Molecular Formula: C14H11ClN4O

Molecular Weight: 286.72

Representations

Canonical SMILES:  O=C(CCl)Nc1cccc(-c2ncnc3[nH]ccc23)c1

Standard InChI:  InChI=1S/C14H11ClN4O/c15-7-12(20)19-10-3-1-2-9(6-10)13-11-4-5-16-14(11)18-8-17-13/h1-6,8H,7H2,(H,19,20)(H,16,17,18)

Standard InChI Key:  ZHCRJPWRXDWSOW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 286.72

Molecular Weight (Monoisotopic): 286.0621

AlogP: 2.80

#Rotatable Bonds: 3

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.18

CX Basic pKa: 4.60

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -1.48

References

1. Petri L, Egyed A, Bajusz D, Imre T, Hetényi A, Martinek T, Ábrányi-Balogh P, Keserű GM..  (2020)  An electrophilic warhead library for mapping the reactivity and accessibility of tractable cysteines in protein kinases.,  207  [PMID:32971426] [10.1016/j.ejmech.2020.112836]

Source

Source(1):

• Scientific Literature