ID: ALA5268579

Max Phase: Preclinical

Molecular Formula: C21H23N7O2

Molecular Weight: 405.46

Representations

Canonical SMILES:  C=CC(=O)N1CCC(n2cc(-c3[nH]c4c(C#N)cnn4c(=O)c3C(C)C)cn2)CC1

Standard InChI:  InChI=1S/C21H23N7O2/c1-4-17(29)26-7-5-16(6-8-26)27-12-15(11-23-27)19-18(13(2)3)21(30)28-20(25-19)14(9-22)10-24-28/h4,10-13,16,25H,1,5-8H2,2-3H3

Standard InChI Key:  CFMUMBMZOKAIEN-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: 405.46

Molecular Weight (Monoisotopic): 405.1913

AlogP: 2.23

#Rotatable Bonds: 4

Polar Surface Area: 112.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.41

CX Basic pKa: 1.97

CX LogP: 0.82

CX LogD: 0.82

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -0.93

References

1. Fu YD, Huang MJ, Guo JW, You YZ, Liu HM, Huang LH, Yu B..  (2020)  Targeting histone demethylase KDM5B for cancer treatment.,  208  [PMID:32883639] [10.1016/j.ejmech.2020.112760]

Source

Source(1):

• Scientific Literature