ID: ALA5195030

Max Phase: Preclinical

Molecular Formula: C21H31N7O

Molecular Weight: 397.53

Representations

Canonical SMILES:  CC[C@@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@H](C)O

Standard InChI:  InChI=1S/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/m0/s1

Standard InChI Key:  DLPIYBKBHMZCJI-DOTOQJQBSA-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: 397.53

Molecular Weight (Monoisotopic): 397.2590

AlogP: 3.60

#Rotatable Bonds: 8

Polar Surface Area: 100.78

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.36

CX LogP: 2.74

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -0.73

References

1. 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]

2. Fanta BS, Mekonnen L, Basnet SKC, Teo T, Lenjisa J, Khair NZ, Kou L, Tadesse S, Sykes MJ, Yu M, Wang S..  (2023)  2-Anilino-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine-derived CDK2 inhibitors as anticancer agents: Design, synthesis & evaluation.,  80  [PMID:36706608] [10.1016/j.bmc.2023.117158]

Source

Source(1):

• Scientific Literature