ID: ALA5202522

Max Phase: Preclinical

Molecular Formula: C17H18N4O3S

Molecular Weight: 358.42

Representations

Canonical SMILES:  Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C17H18N4O3S/c18-16-15(14(22)11-3-1-2-4-13(11)21(23)24)25-17(20-16)19-12-8-9-5-6-10(12)7-9/h1-4,9-10,12H,5-8,18H2,(H,19,20)/t9?,10?,12-/m0/s1

Standard InChI Key:  JRNXAQINDCOHGS-CBINBANVSA-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: 358.42

Molecular Weight (Monoisotopic): 358.1100

AlogP: 3.47

#Rotatable Bonds: 5

Polar Surface Area: 111.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.33

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.48

Np Likeness Score: -1.16

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]

2. Huang Z, Wang T, Wang C, Fan Y..  (2022)  CDK9 inhibitors in cancer research.,  13  (6.0): [PMID:35814933] [10.1039/d2md00040g]

Source

Source(1):

• Scientific Literature