ID: ALA4796501

Max Phase: Preclinical

Molecular Formula: C18H24ClN5O3S

Molecular Weight: 425.94

Molecule Type: Unknown

Representations

Canonical SMILES:  CS(=O)(=O)N1CCC(Nc2ncc3cc(Cl)c(=O)n(C4CCCC4)c3n2)CC1

Standard InChI:  InChI=1S/C18H24ClN5O3S/c1-28(26,27)23-8-6-13(7-9-23)21-18-20-11-12-10-15(19)17(25)24(16(12)22-18)14-4-2-3-5-14/h10-11,13-14H,2-9H2,1H3,(H,20,21,22)

Standard InChI Key:  YEMOJJTZJLWRNY-UHFFFAOYSA-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: 425.94

Molecular Weight (Monoisotopic): 425.1288

AlogP: 2.40

#Rotatable Bonds: 4

Polar Surface Area: 97.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.59

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.81

Np Likeness Score: -1.60

References

1. Abdel-Magid AF..  (2021)  Potential of Cyclin-Dependent Kinase Inhibitors as Cancer Therapy.,  12  (2): [PMID:33603963] [10.1021/acsmedchemlett.1c00017]

2. Freeman-Cook KD, Hoffman RL, Behenna DC, Boras B, Carelli J, Diehl W, Ferre RA, He YA, Hui A, Huang B, Huser N, Jones R, Kephart SE, Lapek J, McTigue M, Miller N, Murray BW, Nagata A, Nguyen L, Niessen S, Ninkovic S, O'Doherty I, Ornelas MA, Solowiej J, Sutton SC, Tran K, Tseng E, Visswanathan R, Xu M, Zehnder L, Zhang Q, Zhang C, Dann S..  (2021)  Discovery of PF-06873600, a CDK2/4/6 Inhibitor for the Treatment of Cancer.,  64  (13.0): [PMID:34110834] [10.1021/acs.jmedchem.1c00159]

Source

Source(1):

• Scientific Literature