ID: ALA4634626

Max Phase: Preclinical

Molecular Formula: C34H43Br2N7O5

Molecular Weight: 789.57

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1CCNC(=O)N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N[C@@H](CCCCN)C(=O)N1CCN(c2ccncc2)CC1

Standard InChI:  InChI=1S/C34H43Br2N7O5/c1-48-30-8-3-2-6-24(30)9-15-39-34(47)41-29(22-23-20-26(35)31(44)27(36)21-23)32(45)40-28(7-4-5-12-37)33(46)43-18-16-42(17-19-43)25-10-13-38-14-11-25/h2-3,6,8,10-11,13-14,20-21,28-29,44H,4-5,7,9,12,15-19,22,37H2,1H3,(H,40,45)(H2,39,41,47)/t28-,29+/m0/s1

Standard InChI Key:  BXOQPDIPQMXQDO-URLMMPGGSA-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: 789.57

Molecular Weight (Monoisotopic): 787.1692

AlogP: 3.74

#Rotatable Bonds: 15

Polar Surface Area: 162.15

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.75

CX Basic pKa: 10.20

CX LogP: 2.34

CX LogD: 1.60

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.15

Np Likeness Score: -0.64

References

1. Dubowchik GM, Conway CM, Xin AW..  (2020)  Blocking the CGRP Pathway for Acute and Preventive Treatment of Migraine: The Evolution of Success.,  63  (13): [PMID:32058712] [10.1021/acs.jmedchem.9b01810]

Source

Source(1):

• Scientific Literature