ID: ALA5280928

Max Phase: Preclinical

Molecular Formula: C21H29N5O4S

Molecular Weight: 447.56

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C21H29N5O4S/c1-13-17-12-22-21(23-15-8-10-25(11-9-15)31(3,29)30)24-19(17)26(16-6-4-5-7-16)20(28)18(13)14(2)27/h12,15-16H,4-11H2,1-3H3,(H,22,23,24)

Standard InChI Key:  BMHDAQPPVLYLRR-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: 447.56

Molecular Weight (Monoisotopic): 447.1940

AlogP: 2.25

#Rotatable Bonds: 5

Polar Surface Area: 114.26

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.58

CX LogP: 0.60

CX LogD: 0.60

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.70

Np Likeness Score: -1.28

References

1. 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