ID: ALA3356519

Max Phase: Preclinical

Molecular Formula: C23H24N6

Molecular Weight: 384.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  [2H]C([2H])([2H])C([2H])(c1ccccc1-c1ncc(C)c(NCc2ccc(-n3ccnn3)cc2)n1)C([2H])([2H])[2H]

Standard InChI:  InChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)/i1D3,2D3,16D

Standard InChI Key:  VUIRVWPJNKZOSS-JXVLEPIESA-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: 384.49

Molecular Weight (Monoisotopic): 384.2062

AlogP: 4.77

#Rotatable Bonds: 6

Polar Surface Area: 68.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.07

CX LogP: 5.53

CX LogD: 5.52

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.26

References

1. Dexheimer TS, Rosenthal AS, Luci DK, Liang Q, Villamil MA, Chen J, Sun H, Kerns EH, Simeonov A, Jadhav A, Zhuang Z, Maloney DJ..  (2014)  Synthesis and structure-activity relationship studies of N-benzyl-2-phenylpyrimidin-4-amine derivatives as potent USP1/UAF1 deubiquitinase inhibitors with anticancer activity against nonsmall cell lung cancer.,  57  (19): [PMID:25229643] [10.1021/jm5010495]

Source

Source(1):

• Scientific Literature