ID: ALA1933375

Max Phase: Preclinical

Molecular Formula: C48H84N12O12

Molecular Weight: 1021.27

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)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCC[C@@H]2NC(=O)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O

Standard InChI:  InChI=1S/C48H84N12O12/c1-27(2)39-47(71)57-35(25-61)45(69)55-33(17-9-11-21-49)43(67)51-24-20-38(64)54-32-16-8-6-14-30(32)42(66)60-40(28(3)4)48(72)58-36(26-62)46(70)56-34(18-10-12-22-50)44(68)52-23-19-37(63)53-31-15-7-5-13-29(31)41(65)59-39/h27-36,39-40,61-62H,5-26,49-50H2,1-4H3,(H,51,67)(H,52,68)(H,53,63)(H,54,64)(H,55,69)(H,56,70)(H,57,71)(H,58,72)(H,59,65)(H,60,66)/t29-,30-,31-,32-,33-,34-,35-,36-,39-,40-/m0/s1

Standard InChI Key:  LWNQNQFNQSJARQ-ZRUUCOTKSA-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: 1021.27

Molecular Weight (Monoisotopic): 1020.6332

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