ID: ALA593674

Max Phase: Preclinical

Molecular Formula: C27H38N6O8S2

Molecular Weight: 638.77

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O

Standard InChI:  InChI=1S/C27H38N6O8S2/c1-16(2)11-19(27(38)39)31-24(35)13-28-23(34)12-29-26(37)20(15-42)32-25(36)14-30-43(40,41)22-10-6-7-17-18(22)8-5-9-21(17)33(3)4/h5-10,16,19-20,30,42H,11-15H2,1-4H3,(H,28,34)(H,29,37)(H,31,35)(H,32,36)(H,38,39)/t19-,20-/m0/s1

Standard InChI Key:  QKHMSYDDZJRJEU-PMACEKPBSA-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: 638.77

Molecular Weight (Monoisotopic): 638.2193

AlogP: -0.55

#Rotatable Bonds: 16

Polar Surface Area: 203.11

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.85

CX Basic pKa: 4.71

CX LogP: -1.65

CX LogD: -3.80

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.12

Np Likeness Score: -0.80

References

1. Krzysiak AJ, Aditya AV, Hougland JL, Fierke CA, Gibbs RA..  (2010)  Synthesis and screening of a CaaL peptide library versus FTase reveals a surprising number of substrates.,  20  (2): [PMID:20005705] [10.1016/j.bmcl.2009.11.011]

Source

Source(1):

• Scientific Literature