ID: ALA3128229

Max Phase: Preclinical

Molecular Formula: C27H23BrN6O

Molecular Weight: 527.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C27H23BrN6O/c28-22-11-9-21(10-12-22)27(35)33-23-8-4-7-20(15-23)16-29-25-24-17-32-34(26(24)31-18-30-25)14-13-19-5-2-1-3-6-19/h1-12,15,17-18H,13-14,16H2,(H,33,35)(H,29,30,31)

Standard InChI Key:  KEFIPKHDSKXZAY-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: 527.43

Molecular Weight (Monoisotopic): 526.1117

AlogP: 5.70

#Rotatable Bonds: 8

Polar Surface Area: 84.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.62

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: -1.76

References

1. Sartini S, Coviello V, Bruno A, La Pietra V, Marinelli L, Simorini F, Taliani S, Salerno S, Marini AM, Fioravanti A, Orlandi P, Antonelli A, Da Settimo F, Novellino E, Bocci G, La Motta C..  (2014)  Structure-based optimization of tyrosine kinase inhibitor CLM3. Design, synthesis, functional evaluation, and molecular modeling studies.,  57  (4): [PMID:24447248] [10.1021/jm401358b]

Source

Source(1):

• Scientific Literature