ID: ALA3770323

Max Phase: Preclinical

Molecular Formula: C38H47N7O2

Molecular Weight: 633.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12

Standard InChI:  InChI=1S/C38H47N7O2/c1-28-24-29(25-32-27-39-41-36(28)32)26-35(37(46)44-18-14-34(15-19-44)42-16-6-3-7-17-42)40-38(47)45-22-20-43(21-23-45)33-12-10-31(11-13-33)30-8-4-2-5-9-30/h2,4-5,8-13,24-25,27,34-35H,3,6-7,14-23,26H2,1H3,(H,39,41)(H,40,47)/t35-/m1/s1

Standard InChI Key:  IKPOJXVQIIPVKY-PGUFJCEWSA-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: 633.84

Molecular Weight (Monoisotopic): 633.3791

AlogP: 5.46

#Rotatable Bonds: 7

Polar Surface Area: 87.81

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.40

CX Basic pKa: 9.62

CX LogP: 4.75

CX LogD: 2.54

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.28

Np Likeness Score: -1.24

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