ID: ALA5094638

Max Phase: Preclinical

Molecular Formula: C31H36FN9O3

Molecular Weight: 601.69

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1

Standard InChI:  InChI=1S/C31H36FN9O3/c1-6-39(7-2)26-19-33-23-10-8-20(16-24(23)36-26)27-22(32)18-35-29(38-27)37-25-11-9-21(17-34-25)28(42)40-12-14-41(15-13-40)30(43)44-31(3,4)5/h8-11,16-19H,6-7,12-15H2,1-5H3,(H,34,35,37,38)

Standard InChI Key:  NNPSABUYEQERGD-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: 601.69

Molecular Weight (Monoisotopic): 601.2925

AlogP: 4.90

#Rotatable Bonds: 7

Polar Surface Area: 129.57

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.62

CX Basic pKa: 2.53

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.31

Np Likeness Score: -1.55

References

1. Yuan K, Ji M, Xie S, Qiu Z, Chen W, Min W, Xia F, Zheng M, Wang X, Li J, Hou Y, Kuang W, Wang L, Gu W, Li Z, Yang P..  (2022)  Discovery of Dual CDK6/PIM1 Inhibitors with a Novel Structure, High Potency, and Favorable Druggability for the Treatment of Acute Myeloid Leukemia.,  65  (1.0): [PMID:34958208] [10.1021/acs.jmedchem.1c02019]

Source

Source(1):

• Scientific Literature