ID: ALA1933367

Max Phase: Preclinical

Molecular Formula: C24H42N6O6

Molecular Weight: 510.64

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H42N6O6/c1-14(2)20-24(36)29-18(13-31)23(35)28-17(9-5-6-11-25)22(34)26-12-10-19(32)27-16-8-4-3-7-15(16)21(33)30-20/h14-18,20,31H,3-13,25H2,1-2H3,(H,26,34)(H,27,32)(H,28,35)(H,29,36)(H,30,33)/t15-,16-,17-,18-,20-/m0/s1

Standard InChI Key:  GTQCAYNHHUFIPO-VKESLTNKSA-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: 510.64

Molecular Weight (Monoisotopic): 510.3166

AlogP: -1.59

#Rotatable Bonds: 6

Polar Surface Area: 191.75

Molecular Species: BASE

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.71

CX Basic pKa: 10.05

CX LogP: -2.65

CX LogD: -4.76

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: 1.39

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