ID: ALA593342

Max Phase: Preclinical

Molecular Formula: C32H45N7O9S2

Molecular Weight: 735.89

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O

Standard InChI:  InChI=1S/C32H45N7O9S2/c1-18(2)14-22(32(45)46)37-30(43)25-11-7-13-39(25)31(44)21(15-27(33)40)36-29(42)23(17-49)35-28(41)16-34-50(47,48)26-12-6-8-19-20(26)9-5-10-24(19)38(3)4/h5-6,8-10,12,18,21-23,25,34,49H,7,11,13-17H2,1-4H3,(H2,33,40)(H,35,41)(H,36,42)(H,37,43)(H,45,46)/t21-,22-,23-,25-/m0/s1

Standard InChI Key:  QSHPKJQBXYJLFM-LCXINAFSSA-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: 735.89

Molecular Weight (Monoisotopic): 735.2720

AlogP: -0.43

#Rotatable Bonds: 17

Polar Surface Area: 237.41

Molecular Species: ACID

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.88

CX Basic pKa: 4.71

CX LogP: -1.67

CX LogD: -3.82

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: -0.66

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