ID: ALA4641806

Max Phase: Preclinical

Molecular Formula: C37H47Br2N9O5

Molecular Weight: 857.65

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N(C(N)=O)c2ccccc2)CC1)C(=O)N1CCN(c2ccncc2)CC1

Standard InChI:  InChI=1S/C37H47Br2N9O5/c38-29-22-25(23-30(39)33(29)49)24-32(44-37(53)47-16-11-28(12-17-47)48(36(41)52)27-6-2-1-3-7-27)34(50)43-31(8-4-5-13-40)35(51)46-20-18-45(19-21-46)26-9-14-42-15-10-26/h1-3,6-7,9-10,14-15,22-23,28,31-32,49H,4-5,8,11-13,16-21,24,40H2,(H2,41,52)(H,43,50)(H,44,53)/t31-,32+/m0/s1

Standard InChI Key:  TYOGCTPXYBIGHG-AJQTZOPKSA-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: 857.65

Molecular Weight (Monoisotopic): 855.2067

AlogP: 3.95

#Rotatable Bonds: 13

Polar Surface Area: 190.46

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.75

CX Basic pKa: 10.20

CX LogP: 1.29

CX LogD: 0.54

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.16

Np Likeness Score: -0.78

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