ID: ALA4741442

Max Phase: Preclinical

Molecular Formula: C13H16BrN5O3S

Molecular Weight: 402.27

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br

Standard InChI:  InChI=1S/C13H16BrN5O3S/c1-8(7-20)17-12-11(14)6-16-13(19-12)18-9-2-4-10(5-3-9)23(15,21)22/h2-6,8,20H,7H2,1H3,(H2,15,21,22)(H2,16,17,18,19)/t8-/m1/s1

Standard InChI Key:  MJIALGDLOLWBRQ-MRVPVSSYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 402.27

Molecular Weight (Monoisotopic): 401.0157

AlogP: 1.42

#Rotatable Bonds: 6

Polar Surface Area: 130.23

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.68

CX Basic pKa: 3.29

CX LogP: 1.34

CX LogD: 1.34

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.41

References

1. Wu T,Qin Z,Tian Y,Wang J,Xu C,Li Z,Bian J.  (2020)  Recent Developments in the Biology and Medicinal Chemistry of CDK9 Inhibitors: An Update.,  63  (22): [PMID:32866383] [10.1021/acs.jmedchem.0c00744]

2. Shi Z, Tian L, Qiang T, Li J, Xing Y, Ren X, Liu C, Liang C..  (2022)  From Structure Modification to Drug Launch: A Systematic Review of the Ongoing Development of Cyclin-Dependent Kinase Inhibitors for Multiple Cancer Therapy.,  65  (9.0): [PMID:35485642] [10.1021/acs.jmedchem.1c02064]

3. 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