ID: ALA2047237

Max Phase: Preclinical

Molecular Formula: C24H27FN2O7S

Molecular Weight: 416.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CCN(C(=O)c3cccs3)C[C@H]2O)CC1

Standard InChI:  InChI=1S/C22H25FN2O3S.C2H2O4/c23-17-5-3-15(4-6-17)21(27)16-7-10-24(11-8-16)18-9-12-25(14-19(18)26)22(28)20-2-1-13-29-20;3-1(4)2(5)6/h1-6,13,16,18-19,26H,7-12,14H2;(H,3,4)(H,5,6)/t18-,19-;/m1./s1

Standard InChI Key:  KJBRKAKQRIVFCD-STYNFMPRSA-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: 416.52

Molecular Weight (Monoisotopic): 416.1570

AlogP: 3.06

#Rotatable Bonds: 4

Polar Surface Area: 60.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.06

CX LogP: 2.49

CX LogD: 1.74

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.78

Np Likeness Score: -1.53

References

1. Tu Z, Wang W, Cui J, Zhang X, Lu X, Xu J, Parsons SM..  (2012)  Synthesis and evaluation of in vitro bioactivity for vesicular acetylcholine transporter inhibitors containing two carbonyl groups.,  20  (14): [PMID:22739089] [10.1016/j.bmc.2012.05.045]

Source

Source(1):

• Scientific Literature