ID: ALA5270100

Max Phase: Preclinical

Molecular Formula: C33H31N5O2

Molecular Weight: 529.64

Representations

Canonical SMILES:  CCn1c(-c2cc3c(c(C(C)(C)C)c2)OC(N)=C(C#N)C3c2c(C)[nH]c3ccccc23)nc2ccccc2c1=O

Standard InChI:  InChI=1S/C33H31N5O2/c1-6-38-31(37-26-14-10-8-12-21(26)32(38)39)19-15-22-28(27-18(2)36-25-13-9-7-11-20(25)27)23(17-34)30(35)40-29(22)24(16-19)33(3,4)5/h7-16,28,36H,6,35H2,1-5H3

Standard InChI Key:  WTJXHPOYNWZCKT-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: 529.64

Molecular Weight (Monoisotopic): 529.2478

AlogP: 6.39

#Rotatable Bonds: 3

Polar Surface Area: 109.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.33

CX LogP: 6.11

CX LogD: 6.11

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -0.86

References

1. Sardar A, Ansari A, Gupta S, Sinha S, Pandey S, Rai D, Kumar M, Bhatta RS, Trivedi R, Sashidhara KV..  (2022)  Design, synthesis and biological evaluation of new quinazolinone-benzopyran-indole hybrid compounds promoting osteogenesis through BMP2 upregulation.,  244  [PMID:36219902] [10.1016/j.ejmech.2022.114813]

Source

Source(1):

• Scientific Literature