ID: ALA594804

Max Phase: Preclinical

Molecular Formula: C30H43N7O9S2

Molecular Weight: 709.85

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C30H43N7O9S2/c1-17(2)13-21(30(43)44)36-29(42)20(11-12-25(31)38)34-26(39)14-32-28(41)22(16-47)35-27(40)15-33-48(45,46)24-10-6-7-18-19(24)8-5-9-23(18)37(3)4/h5-10,17,20-22,33,47H,11-16H2,1-4H3,(H2,31,38)(H,32,41)(H,34,39)(H,35,40)(H,36,42)(H,43,44)/t20-,21-,22-/m0/s1

Standard InChI Key:  VVXGWENNNNRFAZ-FKBYEOEOSA-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: 709.85

Molecular Weight (Monoisotopic): 709.2564

AlogP: -0.92

#Rotatable Bonds: 19

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: 3.82

CX Basic pKa: 4.70

CX LogP: -2.25

CX LogD: -4.40

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.08

Np Likeness Score: -0.61

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