ID: ALA3349357

Max Phase: Preclinical

Molecular Formula: C29H35F6N3O8S2

Molecular Weight: 503.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc23)CN1C/C=C/C(N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C25H33N3O4S2.2C2HF3O2/c1-34-13-11-21(25(30)31)27-24(29)22-14-19(15-28(22)12-5-8-18(26)16-33)32-23-10-4-7-17-6-2-3-9-20(17)23;2*3-2(4,5)1(6)7/h2-10,18-19,21-22,33H,11-16,26H2,1H3,(H,27,29)(H,30,31);2*(H,6,7)/b8-5+;;/t18?,19-,21-,22-;;/m0../s1

Standard InChI Key:  OYAVWPGJVMCYBE-CGZZVGNZSA-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: 503.69

Molecular Weight (Monoisotopic): 503.1912

AlogP: 2.80

#Rotatable Bonds: 12

Polar Surface Area: 104.89

Molecular Species: ZWITTERION

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.73

CX Basic pKa: 9.23

CX LogP: 0.45

CX LogD: 0.36

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: -0.23

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