ID: ALA5207146

Max Phase: Preclinical

Molecular Formula: C26H30N4O3

Molecular Weight: 446.55

Representations

Canonical SMILES:  COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCN(C(C)=O)CC3)cc12

Standard InChI:  InChI=1S/C26H30N4O3/c1-17(31)29-13-8-18(9-14-29)23-16-22-20(7-10-27-25(22)28-23)21-6-5-19(15-24(21)33-2)26(32)30-11-3-4-12-30/h5-7,10,15-16,18H,3-4,8-9,11-14H2,1-2H3,(H,27,28)

Standard InChI Key:  VEWWUOIYXXDOPI-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: 446.55

Molecular Weight (Monoisotopic): 446.2318

AlogP: 4.20

#Rotatable Bonds: 4

Polar Surface Area: 78.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.79

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.65

Np Likeness Score: -0.76

References

1. Barlaam B, De Savi C, Dishington A, Drew L, Ferguson AD, Ferguson D, Gu C, Hande S, Hassall L, Hawkins J, Hird AW, Holmes J, Lamb ML, Lister AS, McGuire TM, Moore JE, O'Connell N, Patel A, Pike KG, Sarkar U, Shao W, Stead D, Varnes JG, Vasbinder MM, Wang L, Wu L, Xue L, Yang B, Yao T..  (2021)  Discovery of a Series of 7-Azaindoles as Potent and Highly Selective CDK9 Inhibitors for Transient Target Engagement.,  64  (20.0): [PMID:34647738] [10.1021/acs.jmedchem.1c01249]

Source

Source(1):

• Scientific Literature