ID: ALA3770496

Max Phase: Preclinical

Molecular Formula: C33H44FN7O4S

Molecular Weight: 653.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3F)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12

Standard InChI:  InChI=1S/C33H44FN7O4S/c1-23-18-24(19-25-22-35-37-31(23)25)20-29(32(42)40-12-8-26(9-13-40)38-10-4-3-5-11-38)36-33(43)41-16-14-39(15-17-41)30-7-6-27(21-28(30)34)46(2,44)45/h6-7,18-19,21-22,26,29H,3-5,8-17,20H2,1-2H3,(H,35,37)(H,36,43)/t29-/m1/s1

Standard InChI Key:  KKYNJIOUBAAALL-GDLZYMKVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 653.83

Molecular Weight (Monoisotopic): 653.3160

AlogP: 3.33

#Rotatable Bonds: 7

Polar Surface Area: 121.95

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.40

CX Basic pKa: 9.62

CX LogP: 2.09

CX LogD: -0.12

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.40

Np Likeness Score: -1.64

References

1. Civiello RL, Han X, Beno BR, Chaturvedula PV, Herbst JJ, Xu C, Conway CM, Macor JE, Dubowchik GM..  (2016)  Synthesis and SAR of calcitonin gene-related peptide (CGRP) antagonists containing substituted aryl-piperazines and piperidines.,  26  (4): [PMID:26832218] [10.1016/j.bmcl.2016.01.026]

Source

Source(1):

• Scientific Literature