ID: ALA5078739

Max Phase: Preclinical

Molecular Formula: C36H42ClF3N6O4

Molecular Weight: 715.22

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1

Standard InChI:  InChI=1S/C36H42ClF3N6O4/c1-21-22(2)35(49)43(3)18-25(21)23-15-27(37)26(31(16-23)50-4)19-44-10-9-32(36(39,40)20-44)46-13-11-45(12-14-46)30-7-5-24(17-28(30)38)41-29-6-8-33(47)42-34(29)48/h5,7,15-18,29,32,41H,6,8-14,19-20H2,1-4H3,(H,42,47,48)

Standard InChI Key:  ULJKOQDVPWTSPY-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: 715.22

Molecular Weight (Monoisotopic): 714.2908

AlogP: 4.72

#Rotatable Bonds: 8

Polar Surface Area: 99.15

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.77

CX Basic pKa: 4.97

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.32

Np Likeness Score: -0.69

References

1. Sabnis RW..  (2022)  Novel Compounds for Targeted Degradation of BRD9 and Their Use for Treating Cancer.,  13  (1.0): [PMID:35059116] [10.1021/acsmedchemlett.1c00658]

Source

Source(1):

• Scientific Literature