ID: ALA1933379

Max Phase: Preclinical

Molecular Formula: C64H114N22O18

Molecular Weight: 1479.75

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C64H114N22O18/c65-25-9-5-19-39-53(95)81-41(21-7-11-27-67)58(100)86-48(34-88)62(104)84-46(32-50(91)92)60(102)76-38-18-4-2-16-36(38)52(94)78-44(24-14-30-74-64(71)72)56(98)80-40(20-6-10-26-66)54(96)82-42(22-8-12-28-68)57(99)85-47(33-87)61(103)83-45(31-49(89)90)59(101)75-37-17-3-1-15-35(37)51(93)77-43(55(97)79-39)23-13-29-73-63(69)70/h35-48,87-88H,1-34,65-68H2,(H,75,101)(H,76,102)(H,77,93)(H,78,94)(H,79,97)(H,80,98)(H,81,95)(H,82,96)(H,83,103)(H,84,104)(H,85,99)(H,86,100)(H,89,90)(H,91,92)(H4,69,70,73)(H4,71,72,74)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1

Standard InChI Key:  XFINVMWOBVFEMM-PFMJJPHGSA-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: 1479.75

Molecular Weight (Monoisotopic): 1478.8681

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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