ID: ALA5272677

Max Phase: Preclinical

Molecular Formula: C15H13BrN4O

Molecular Weight: 345.20

Representations

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

Standard InChI:  InChI=1S/C15H13BrN4O/c1-9(16)15(21)20-11-4-2-3-10(7-11)13-12-5-6-17-14(12)19-8-18-13/h2-9H,1H3,(H,20,21)(H,17,18,19)

Standard InChI Key:  ZOOBGGMBNZCDLL-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: 345.20

Molecular Weight (Monoisotopic): 344.0273

AlogP: 3.35

#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: 13.23

CX Basic pKa: 4.60

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -1.18

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