ID: ALA1075865

Max Phase: Preclinical

Molecular Formula: C43H57N7O6

Molecular Weight: 767.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)CCc1ccccn1

Standard InChI:  InChI=1S/C43H57N7O6/c1-3-4-5-6-7-8-9-10-14-40(53)47-37(26-31-15-19-35(51)20-16-31)41(54)48-38(28-34-29-44-30-46-34)42(55)49-39(27-32-17-21-36(52)22-18-32)43(56)50(2)25-23-33-13-11-12-24-45-33/h11-13,15-22,24,29-30,37-39,51-52H,3-10,14,23,25-28H2,1-2H3,(H,44,46)(H,47,53)(H,48,54)(H,49,55)/t37-,38-,39-/m0/s1

Standard InChI Key:  BEOJGBMJLYVUHG-IGMOWHQGSA-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: 767.97

Molecular Weight (Monoisotopic): 767.4370

AlogP: 4.93

#Rotatable Bonds: 24

Polar Surface Area: 189.64

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.20

CX Basic pKa: 6.53

CX LogP: 5.16

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.05

Np Likeness Score: -0.34

References

1. Tan KT, Guiu-Rozas E, Bon RS, Guo Z, Delon C, Wetzel S, Arndt S, Alexandrov K, Waldmann H, Goody RS, Wu YW, Blankenfeldt W..  (2009)  Design, synthesis, and characterization of peptide-based rab geranylgeranyl transferase inhibitors.,  52  (24): [PMID:19894725] [10.1021/jm901117d]

Source

Source(1):

• Scientific Literature