ID: ALA5083629

Max Phase: Preclinical

Molecular Formula: C35H27ClFN3O5

Molecular Weight: 624.07

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1ccccc1)Oc1cc(OC(=O)Nc2ccccc2)c2c(c1)N(C(c1ccc(F)cc1)c1cccc(Cl)c1O)CC2

Standard InChI:  InChI=1S/C35H27ClFN3O5/c36-29-13-7-12-28(33(29)41)32(22-14-16-23(37)17-15-22)40-19-18-27-30(40)20-26(44-34(42)38-24-8-3-1-4-9-24)21-31(27)45-35(43)39-25-10-5-2-6-11-25/h1-17,20-21,32,41H,18-19H2,(H,38,42)(H,39,43)

Standard InChI Key:  NBSJTAILDXZBAL-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: 624.07

Molecular Weight (Monoisotopic): 623.1623

AlogP: 8.56

#Rotatable Bonds: 7

Polar Surface Area: 100.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.60

CX Basic pKa:

CX LogP: 9.10

CX LogD: 8.89

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: -0.64

References

1. Nguyen P, Doan P, Rimpilainen T, Konda Mani S, Murugesan A, Yli-Harja O, Candeias NR, Kandhavelu M..  (2021)  Synthesis and Preclinical Validation of Novel Indole Derivatives as a GPR17 Agonist for Glioblastoma Treatment.,  64  (15.0): [PMID:34304559] [10.1021/acs.jmedchem.1c00277]

Source

Source(1):

• Scientific Literature