ID: ALA4639133

Max Phase: Preclinical

Molecular Formula: C37H45Br2N9O5

Molecular Weight: 855.63

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)N1CCN(c2ccncc2)CC1

Standard InChI:  InChI=1S/C37H45Br2N9O5/c38-27-21-24(22-28(39)33(27)49)23-31(44-36(52)47-15-10-26(11-16-47)48-32-7-2-1-5-29(32)43-37(48)53)34(50)42-30(6-3-4-12-40)35(51)46-19-17-45(18-20-46)25-8-13-41-14-9-25/h1-2,5,7-9,13-14,21-22,26,30-31,49H,3-4,6,10-12,15-20,23,40H2,(H,42,50)(H,43,53)(H,44,52)/t30-,31+/m0/s1

Standard InChI Key:  YYSNPBLETNIGCW-IOWSJCHKSA-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: 855.63

Molecular Weight (Monoisotopic): 853.1910

AlogP: 3.88

#Rotatable Bonds: 12

Polar Surface Area: 181.92

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.75

CX Basic pKa: 10.20

CX LogP: 1.74

CX LogD: 0.99

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.13

Np Likeness Score: -0.80

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