ID: ALA1933374

Max Phase: Preclinical

Molecular Formula: C46H80N12O12

Molecular Weight: 993.22

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C46H80N12O12/c1-25(2)37-45(69)55-33(23-59)43(67)53-31(17-9-11-19-47)41(65)50-22-36(62)52-30-16-8-6-14-28(30)40(64)58-38(26(3)4)46(70)56-34(24-60)44(68)54-32(18-10-12-20-48)42(66)49-21-35(61)51-29-15-7-5-13-27(29)39(63)57-37/h25-34,37-38,59-60H,5-24,47-48H2,1-4H3,(H,49,66)(H,50,65)(H,51,61)(H,52,62)(H,53,67)(H,54,68)(H,55,69)(H,56,70)(H,57,63)(H,58,64)/t27-,28-,29-,30-,31-,32-,33-,34-,37-,38-/m0/s1

Standard InChI Key:  FPQXYRGEBUAMBP-HKMCTADRSA-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: 993.22

Molecular Weight (Monoisotopic): 992.6019

AlogP: -3.95

#Rotatable Bonds: 12

Polar Surface Area: 383.50

Molecular Species: BASE

HBA: 14

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.62

CX Basic pKa: 10.50

CX LogP: -5.07

CX LogD: -10.03

Aromatic Rings: 0

Heavy Atoms: 70

QED Weighted: 0.08

Np Likeness Score: 0.76

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