ID: ALA419684

Max Phase: Preclinical

Molecular Formula: C26H29ClN2O2

Molecular Weight: 436.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1CN2CCC1CC2[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2ccc(OC)cc12

Standard InChI:  InChI=1S/C26H29ClN2O2/c1-3-16-15-29-11-10-18(16)12-25(29)26(30)22-14-24(17-4-6-19(27)7-5-17)28-23-9-8-20(31-2)13-21(22)23/h4-9,13-14,16,18,25-26,30H,3,10-12,15H2,1-2H3/t16?,18?,25?,26-/m1/s1

Standard InChI Key:  KRRYXVSHQZNKGR-ICSOZYFDSA-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: 436.98

Molecular Weight (Monoisotopic): 436.1918

AlogP: 5.72

#Rotatable Bonds: 5

Polar Surface Area: 45.59

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.87

CX Basic pKa: 9.37

CX LogP: 5.45

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -0.01

References

1. Daines RA, Sham KK, Taggart JJ, Kingsbury WD, Chan J, Breen A, Disa J, Aiyar N.  (1997)  Quinine analogs as non-peptide calcitonin gene-related peptide (CGRP) receptor antagonists,  7  (20): [10.1016/S0960-894X(97)10046-4]

Source

Source(1):

• Scientific Literature