ID: ALA36501

Max Phase: Preclinical

Molecular Formula: C16H13BrClN5

Molecular Weight: 390.67

Molecule Type: Small molecule

Representations

Synonyms (1): CT-32228
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Br)cc2)n1

Standard InChI:  InChI=1S/C16H13BrClN5/c1-9-2-5-11(18)8-13(9)14-21-15(19)23-16(22-14)20-12-6-3-10(17)4-7-12/h2-8H,1H3,(H3,19,20,21,22,23)

Standard InChI Key:  NUPGPJBRKLLVNK-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: 390.67

Molecular Weight (Monoisotopic): 389.0043

AlogP: 4.59

#Rotatable Bonds: 3

Polar Surface Area: 76.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.74

CX Basic pKa: 5.49

CX LogP: 5.76

CX LogD: 5.76

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -1.59

References

1. Gong B, Hong F, Kohm C, Bonham L, Klein P..  (2004)  Synthesis and SAR of 2-arylbenzoxazoles, benzothiazoles and benzimidazoles as inhibitors of lysophosphatidic acid acyltransferase-beta.,  14  (6): [PMID:15006381] [10.1016/j.bmcl.2004.01.023]

2. Shahari MSB, Dolzhenko AV..  (2022)  A closer look at N²,6-substituted 1,3,5-triazine-2,4-diamines: Advances in synthesis and biological activities.,  241  [PMID:35981459] [10.1016/j.ejmech.2022.114645]

Source

Source(1):

• Scientific Literature