ID: ALA1933373

Max Phase: Preclinical

Molecular Formula: C32H57N11O9

Molecular Weight: 739.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCC[C@@H]2NC1=O

Standard InChI:  InChI=1S/C32H57N11O9/c33-13-5-3-10-20-28(49)40-22(12-7-15-37-32(35)36)27(48)38-19-9-2-1-8-18(19)26(47)42-23(16-25(45)46)30(51)43-24(17-44)31(52)41-21(29(50)39-20)11-4-6-14-34/h18-24,44H,1-17,33-34H2,(H,38,48)(H,39,50)(H,40,49)(H,41,52)(H,42,47)(H,43,51)(H,45,46)(H4,35,36,37)/t18-,19-,20-,21-,22-,23-,24-/m0/s1

Standard InChI Key:  ITIDQPLNPDQMJS-LQDRYOBXSA-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: 739.88

Molecular Weight (Monoisotopic): 739.4341

AlogP: -3.91

#Rotatable Bonds: 15

Polar Surface Area: 346.07

Molecular Species: ZWITTERION

HBA: 11

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.02

CX Basic pKa: 15.09

CX LogP: -6.84

CX LogD: -11.80

Aromatic Rings: 0

Heavy Atoms: 52

QED Weighted: 0.04

Np Likeness Score: 0.65

References

1. Baeza JL, de la Torre BG, Santiveri CM, Almeida RD, García-López MT, Gerona-Navarro G, Jaffrey SR, Jiménez MÁ, Andreu D, González-Muñiz R, Martín-Martínez M..  (2012)  Cyclic amino acid linkers stabilizing key loops of brain derived neurotrophic factor.,  22  (1): [PMID:22119467] [10.1016/j.bmcl.2011.10.107]

Source

Source(1):

• Scientific Literature