ID: ALA5090631

Max Phase: Preclinical

Molecular Formula: C31H34FN9O4

Molecular Weight: 615.67

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N6CCOCC6)nc5c4)n3)nc2)CC1

Standard InChI:  InChI=1S/C31H34FN9O4/c1-31(2,3)45-30(43)41-10-8-40(9-11-41)28(42)21-5-7-25(34-17-21)37-29-35-18-22(32)27(38-29)20-4-6-23-24(16-20)36-26(19-33-23)39-12-14-44-15-13-39/h4-7,16-19H,8-15H2,1-3H3,(H,34,35,37,38)

Standard InChI Key:  YTCKPXNWYCASJQ-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: 615.67

Molecular Weight (Monoisotopic): 615.2718

AlogP: 3.89

#Rotatable Bonds: 5

Polar Surface Area: 138.80

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.62

CX Basic pKa: 2.49

CX LogP: 3.58

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.35

Np Likeness Score: -1.70

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