ID: ALA593086

Max Phase: Preclinical

Molecular Formula: C30H44N6O10S2

Molecular Weight: 712.85

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C30H44N6O10S2/c1-16(2)12-20(30(43)44)33-29(42)26(17(3)38)35-27(40)21(14-37)34-28(41)22(15-47)32-25(39)13-31-48(45,46)24-11-7-8-18-19(24)9-6-10-23(18)36(4)5/h6-11,16-17,20-22,26,31,37-38,47H,12-15H2,1-5H3,(H,32,39)(H,33,42)(H,34,41)(H,35,40)(H,43,44)/t17-,20+,21+,22+,26+/m1/s1

Standard InChI Key:  HFIDQTDLCLVOJW-DTLDLDCOSA-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: 712.85

Molecular Weight (Monoisotopic): 712.2560

AlogP: -1.44

#Rotatable Bonds: 18

Polar Surface Area: 243.57

Molecular Species: ACID

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.76

CX Basic pKa: 4.69

CX LogP: -2.24

CX LogD: -4.39

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.08

Np Likeness Score: -0.34

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