ID: ALA5186268

Max Phase: Preclinical

Molecular Formula: C29H31N5

Molecular Weight: 449.60

Representations

Canonical SMILES:  Cc1cc(CN2CCC(N)CC2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12

Standard InChI:  InChI=1S/C29H31N5/c1-19-14-21(17-34-12-10-23(31)11-13-34)15-20(2)27(19)28-29(33(3)18-32-28)26-9-8-22(16-30)24-6-4-5-7-25(24)26/h4-9,14-15,18,23H,10-13,17,31H2,1-3H3

Standard InChI Key:  YELBNEVEPNGEGQ-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: 449.60

Molecular Weight (Monoisotopic): 449.2579

AlogP: 5.32

#Rotatable Bonds: 4

Polar Surface Area: 70.87

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.11

CX LogP: 4.70

CX LogD: 1.70

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -0.86

References

1. Li N, Yang H, Liu K, Zhou L, Huang Y, Cao D, Li Y, Sun Y, Yu A, Du Z, Yu F, Zhang Y, Wang B, Geng M, Li J, Xiong B, Xu S, Huang X, Liu T..  (2022)  Structure-Based Discovery of a Series of NSD2-PWWP1 Inhibitors.,  65  (13.0): [PMID:35704853] [10.1021/acs.jmedchem.2c00709]

Source

Source(1):

• Scientific Literature