ID: ALA593912

Max Phase: Preclinical

Molecular Formula: C34H51N7O10S2

Molecular Weight: 781.96

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C34H51N7O10S2/c1-20(2)17-25(34(48)49)40-31(45)23(11-5-6-16-35)38-32(46)24(14-15-30(43)44)39-33(47)26(19-52)37-29(42)18-36-53(50,51)28-13-8-9-21-22(28)10-7-12-27(21)41(3)4/h7-10,12-13,20,23-26,36,52H,5-6,11,14-19,35H2,1-4H3,(H,37,42)(H,38,46)(H,39,47)(H,40,45)(H,43,44)(H,48,49)/t23-,24-,25-,26-/m0/s1

Standard InChI Key:  MALIQHFKCOOFDW-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: 781.96

Molecular Weight (Monoisotopic): 781.3139

AlogP: 0.18

#Rotatable Bonds: 23

Polar Surface Area: 266.43

Molecular Species: ZWITTERION

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.50

CX Basic pKa: 10.50

CX LogP: -3.26

CX LogD: -5.37

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.05

Np Likeness Score: -0.32

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