ID: ALA593334

Max Phase: Preclinical

Molecular Formula: C34H51N7O9S2

Molecular Weight: 765.96

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C34H51N7O9S2/c1-19(2)15-24(32(45)38-23(13-14-29(35)42)31(44)40-25(34(47)48)16-20(3)4)39-33(46)26(18-51)37-30(43)17-36-52(49,50)28-12-8-9-21-22(28)10-7-11-27(21)41(5)6/h7-12,19-20,23-26,36,51H,13-18H2,1-6H3,(H2,35,42)(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H,47,48)/t23-,24-,25-,26-/m0/s1

Standard InChI Key:  OZTFVIRBJDKEQJ-CQJMVLFOSA-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: 765.96

Molecular Weight (Monoisotopic): 765.3190

AlogP: 0.50

#Rotatable Bonds: 21

Polar Surface Area: 246.20

Molecular Species: ACID

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.79

CX Basic pKa: 4.70

CX LogP: -0.45

CX LogD: -2.60

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.08

Np Likeness Score: -0.52

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