ID: ALA433102

Max Phase: Preclinical

Molecular Formula: C27H37F6N3O8S2

Molecular Weight: 481.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1CC/C=C/[C@@H](N)CS.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C23H35N3O4S2.2C2HF3O2/c1-29-23(28)20(11-13-32-2)25-22(27)21-14-19(30-18-9-4-3-5-10-18)15-26(21)12-7-6-8-17(24)16-31;2*3-2(4,5)1(6)7/h3-6,8-10,17,19-21,31H,7,11-16,24H2,1-2H3,(H,25,27);2*(H,6,7)/b8-6+;;/t17-,19+,20+,21+;;/m1../s1

Standard InChI Key:  CLGLOYWZURJEJJ-CWMTVFHUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 481.68

Molecular Weight (Monoisotopic): 481.2069

AlogP: 2.12

#Rotatable Bonds: 13

Polar Surface Area: 93.89

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.23

CX Basic pKa: 9.24

CX LogP: 2.00

CX LogD: 0.00

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.23

Np Likeness Score: -0.20

References

1. O'Connell CE, Ackermann K, Rowell CA, Garcia AM, Lewis MD, Schwartz CE..  (1999)  Synthesis and evaluation of hydroxyproline-derived isoprenyltransferase inhibitors.,  9  (14): [PMID:10450988] [10.1016/s0960-894x(99)00342-x]

Source

Source(1):

• Scientific Literature