ID: ALA3181856

Max Phase: Preclinical

Molecular Formula: C25H31N5

Molecular Weight: 401.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CCN(c2cccnc2)CC1

Standard InChI:  InChI=1S/C25H31N5/c1-18(2)22-8-4-5-9-23(22)25-27-15-19(3)24(29-25)28-16-20-10-13-30(14-11-20)21-7-6-12-26-17-21/h4-9,12,15,17-18,20H,10-11,13-14,16H2,1-3H3,(H,27,28,29)

Standard InChI Key:  KREXNTZCOVZMKX-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: 401.56

Molecular Weight (Monoisotopic): 401.2579

AlogP: 5.30

#Rotatable Bonds: 6

Polar Surface Area: 53.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.98

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.10

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. 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(2):

• Scientific Literature
• PubChem BioAssays