ID: ALA5171657

Max Phase: Preclinical

Molecular Formula: C22H29N5O2

Molecular Weight: 395.51

Representations

Canonical SMILES:  CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(C3CCCC[C@H]3CCO)nc12

Standard InChI:  InChI=1S/C22H29N5O2/c1-2-17-14-24-27-21(23-13-16-6-5-10-26(29)15-16)12-20(25-22(17)27)19-8-4-3-7-18(19)9-11-28/h5-6,10,12,14-15,18-19,23,28H,2-4,7-9,11,13H2,1H3/t18-,19?/m0/s1

Standard InChI Key:  KCKWQKDFLCMFNR-OYKVQYDMSA-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: 395.51

Molecular Weight (Monoisotopic): 395.2321

AlogP: 3.19

#Rotatable Bonds: 7

Polar Surface Area: 89.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.72

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -0.66

References

1. Xie Z, Hou S, Yang X, Duan Y, Han J, Wang Q, Liao C..  (2022)  Lessons Learned from Past Cyclin-Dependent Kinase Drug Discovery Efforts.,  65  (9.0): [PMID:35235745] [10.1021/acs.jmedchem.1c02190]

Source

Source(1):

• Scientific Literature