ID: ALA4861666

Max Phase: Preclinical

Molecular Formula: C29H30N4O

Molecular Weight: 450.59

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1noc2cc(-c3ccn4c(NC5CCCCC5)c(CCc5ccccc5)nc4c3)ccc12

Standard InChI:  InChI=1S/C29H30N4O/c1-20-25-14-13-22(18-27(25)34-32-20)23-16-17-33-28(19-23)31-26(15-12-21-8-4-2-5-9-21)29(33)30-24-10-6-3-7-11-24/h2,4-5,8-9,13-14,16-19,24,30H,3,6-7,10-12,15H2,1H3

Standard InChI Key:  BYPCCNYNZXFPIJ-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: 450.59

Molecular Weight (Monoisotopic): 450.2420

AlogP: 6.98

#Rotatable Bonds: 6

Polar Surface Area: 55.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.22

CX LogP: 5.69

CX LogD: 5.48

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -0.97

References

1. Muthengi A, Wimalasena VK, Yosief HO, Bikowitz MJ, Sigua LH, Wang T, Li D, Gaieb Z, Dhawan G, Liu S, Erickson J, Amaro RE, Schönbrunn E, Qi J, Zhang W..  (2021)  Development of Dimethylisoxazole-Attached Imidazo[1,2-a]pyridines as Potent and Selective CBP/P300 Inhibitors.,  64  (9.0): [PMID:33872011] [10.1021/acs.jmedchem.0c02232]

Source

Source(1):

• Scientific Literature