ID: ALA2092855

Max Phase: Preclinical

Molecular Formula: C25H33F6N3O8S2

Molecular Weight: 453.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSCC[C@@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C21H31N3O4S2.2C2HF3O2/c1-30-11-9-18(21(26)27)23-20(25)19-12-17(28-16-7-3-2-4-8-16)13-24(19)10-5-6-15(22)14-29;2*3-2(4,5)1(6)7/h2-8,15,17-19,29H,9-14,22H2,1H3,(H,23,25)(H,26,27);2*(H,6,7)/b6-5+;;/t15-,17+,18-,19+;;/m1../s1

Standard InChI Key:  HDCZIKGDIUQUOY-FLARENCQSA-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: 453.63

Molecular Weight (Monoisotopic): 453.1756

AlogP: 1.64

#Rotatable Bonds: 12

Polar Surface Area: 104.89

Molecular Species: ZWITTERION

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.63

CX Basic pKa: 9.23

CX LogP: -0.53

CX LogD: -0.59

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: -0.24

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