ID: ALA3770204

Max Phase: Preclinical

Molecular Formula: C34H41F6N7O2

Molecular Weight: 693.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C[C@@H](NC(=O)N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12

Standard InChI:  InChI=1S/C34H41F6N7O2/c1-22-15-23(16-24-21-41-43-30(22)24)17-29(31(48)46-9-5-27(6-10-46)44-7-3-2-4-8-44)42-32(49)47-13-11-45(12-14-47)28-19-25(33(35,36)37)18-26(20-28)34(38,39)40/h15-16,18-21,27,29H,2-14,17H2,1H3,(H,41,43)(H,42,49)/t29-/m1/s1

Standard InChI Key:  JUGMJOLTIQPRJM-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: 693.74

Molecular Weight (Monoisotopic): 693.3226

AlogP: 5.83

#Rotatable Bonds: 6

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: 12.36

CX Basic pKa: 9.62

CX LogP: 4.86

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.32

Np Likeness Score: -1.29

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