ID: ALA593566

Max Phase: Preclinical

Molecular Formula: C34H46N8O8S2

Molecular Weight: 758.92

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O

Standard InChI:  InChI=1S/C34H46N8O8S2/c1-20(2)14-25(34(47)48)40-32(45)28-11-7-13-42(28)33(46)24(15-21-16-35-19-36-21)39-31(44)26(18-51)38-30(43)17-37-52(49,50)29-12-6-8-22-23(29)9-5-10-27(22)41(3)4/h5-6,8-10,12,16,19-20,24-26,28,37,51H,7,11,13-15,17-18H2,1-4H3,(H,35,36)(H,38,43)(H,39,44)(H,40,45)(H,47,48)/t24-,25-,26-,28-/m0/s1

Standard InChI Key:  ICGIKYKOXHUXHW-OBXRUURASA-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: 758.92

Molecular Weight (Monoisotopic): 758.2880

AlogP: 0.66

#Rotatable Bonds: 17

Polar Surface Area: 223.00

Molecular Species: ACID

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.88

CX Basic pKa: 6.74

CX LogP: -0.87

CX LogD: -1.52

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.10

Np Likeness Score: -0.74

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