ID: ALA4785845

Max Phase: Preclinical

Molecular Formula: C29H26ClF4N5O3

Molecular Weight: 604.00

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(c2cc3cccc(F)c3[nH]c2=O)CC1

Standard InChI:  InChI=1S/C29H26ClF4N5O3/c30-22-10-17-8-18(28(42)39(14-29(32,33)34)13-21(17)20-12-35-37-26(20)22)11-24(40)38-6-4-15(5-7-38)19-9-16-2-1-3-23(31)25(16)36-27(19)41/h1-3,9-10,12,15,18H,4-8,11,13-14H2,(H,35,37)(H,36,41)/t18-/m0/s1

Standard InChI Key:  UURYPVBRRAPKHX-SFHVURJKSA-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: 604.00

Molecular Weight (Monoisotopic): 603.1660

AlogP: 5.06

#Rotatable Bonds: 4

Polar Surface Area: 102.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.97

CX Basic pKa: 1.62

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.32

Np Likeness Score: -0.92

References

1. Mercer SE,Chaturvedula PV,Conway CM,Cook DA,Davis CD,Pin SS,Macci R,Schartman R,Signor LJ,Widmann KA,Whiterock VJ,Chen P,Xu C,Herbst JJ,Kostich WA,Thalody G,Macor JE,Dubowchik GM.  (2021)  Azepino-indazoles as calcitonin gene-related peptide (CGRP) receptor antagonists.,  31  [PMID:33096162] [10.1016/j.bmcl.2020.127624]

Source

Source(1):

• Scientific Literature