ID: ALA608386

Max Phase: Preclinical

Molecular Formula: C33H48N6O10S3

Molecular Weight: 784.98

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C33H48N6O10S3/c1-19(2)16-24(33(46)47)38-30(43)22(12-13-29(41)42)36-31(44)23(14-15-51-5)37-32(45)25(18-50)35-28(40)17-34-52(48,49)27-11-7-8-20-21(27)9-6-10-26(20)39(3)4/h6-11,19,22-25,34,50H,12-18H2,1-5H3,(H,35,40)(H,36,44)(H,37,45)(H,38,43)(H,41,42)(H,46,47)/t22-,23-,24-,25-/m0/s1

Standard InChI Key:  YGJHULNBGIKILH-QORCZRPOSA-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: 784.98

Molecular Weight (Monoisotopic): 784.2594

AlogP: 0.80

#Rotatable Bonds: 22

Polar Surface Area: 240.41

Molecular Species: ACID

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.50

CX Basic pKa: 4.77

CX LogP: -0.62

CX LogD: -5.60

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.08

Np Likeness Score: -0.59

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