ID: ALA1933377

Max Phase: Preclinical

Molecular Formula: C42H72N12O12

Molecular Weight: 937.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@@H]2CCN2C(=O)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)N2CC[C@H]2C(=O)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O

Standard InChI:  InChI=1S/C42H72N12O12/c1-23(2)33-40(64)49-27(21-55)37(61)47-25(9-5-7-15-43)35(59)45-17-11-31(57)29-13-20-54(29)42(66)52-34(24(3)4)41(65)50-28(22-56)38(62)48-26(10-6-8-16-44)36(60)46-18-12-32(58)53-19-14-30(53)39(63)51-33/h23-30,33-34,55-56H,5-22,43-44H2,1-4H3,(H,45,59)(H,46,60)(H,47,61)(H,48,62)(H,49,64)(H,50,65)(H,51,63)(H,52,66)/t25-,26-,27-,28-,29-,30-,33-,34-/m0/s1

Standard InChI Key:  MOWWTVIJZVDWBK-KSDKWUQDSA-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: 937.11

Molecular Weight (Monoisotopic): 936.5393

AlogP: -4.69

#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: 11.50

CX Basic pKa: 10.50

CX LogP: -6.55

CX LogD: -11.50

Aromatic Rings: 0

Heavy Atoms: 66

QED Weighted: 0.08

Np Likeness Score: 0.69

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