ID: ALA4798946

Max Phase: Preclinical

Molecular Formula: C30H36ClN7O3

Molecular Weight: 578.12

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C1=O

Standard InChI:  InChI=1S/C30H36ClN7O3/c1-30(2,3)17-37-16-22-19(12-23(31)26-21(22)14-32-35-26)13-25(27(37)39)34-28(40)36-10-8-20(9-11-36)38-15-18-6-4-5-7-24(18)33-29(38)41/h4-7,12,14,20,25H,8-11,13,15-17H2,1-3H3,(H,32,35)(H,33,41)(H,34,40)/t25-/m1/s1

Standard InChI Key:  FPMAPYXWIROABY-RUZDIDTESA-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: 578.12

Molecular Weight (Monoisotopic): 577.2568

AlogP: 4.74

#Rotatable Bonds: 3

Polar Surface Area: 113.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.97

CX Basic pKa: 1.62

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.42

Np Likeness Score: -0.90

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