ID: ALA1933376

Max Phase: Preclinical

Molecular Formula: C40H68N12O12

Molecular Weight: 909.06

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@@H]2CCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O

Standard InChI:  InChI=1S/C40H68N12O12/c1-21(2)31-39(63)47-25(19-53)35(59)45-23(9-5-7-13-41)33(57)44-18-30(56)52-16-12-28(52)38(62)50-32(22(3)4)40(64)48-26(20-54)36(60)46-24(10-6-8-14-42)34(58)43-17-29(55)51-15-11-27(51)37(61)49-31/h21-28,31-32,53-54H,5-20,41-42H2,1-4H3,(H,43,58)(H,44,57)(H,45,59)(H,46,60)(H,47,63)(H,48,64)(H,49,61)(H,50,62)/t23-,24-,25-,26-,27-,28-,31-,32-/m0/s1

Standard InChI Key:  YEOSJXICOUQTGU-CNLVDLIBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 909.06

Molecular Weight (Monoisotopic): 908.5080

AlogP: -6.10

#Rotatable Bonds: 12

Polar Surface Area: 365.92

Molecular Species: BASE

HBA: 14

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.51

CX Basic pKa: 10.49

CX LogP: -7.86

CX LogD: -12.78

Aromatic Rings: 0

Heavy Atoms: 64

QED Weighted: 0.08

Np Likeness Score: 0.71

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