ID: ALA2070977

Max Phase: Preclinical

Molecular Formula: C25H24N4O4S2

Molecular Weight: 508.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3nccc4ccccc34)n2)cc1

Standard InChI:  InChI=1S/C25H24N4O4S2/c1-33-19-11-9-18(10-12-19)21-16-34-25(27-21)28-23(30)22-8-4-5-15-29(22)35(31,32)24-20-7-3-2-6-17(20)13-14-26-24/h2-3,6-7,9-14,16,22H,4-5,8,15H2,1H3,(H,27,28,30)/t22-/m1/s1

Standard InChI Key:  NTOCWVFCKNJPJO-JOCHJYFZSA-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: 508.63

Molecular Weight (Monoisotopic): 508.1239

AlogP: 4.55

#Rotatable Bonds: 6

Polar Surface Area: 101.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.75

CX Basic pKa:

CX LogP: 4.59

CX LogD: 4.43

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.67

References

1. Mattmann ME, Yu H, Lin Z, Xu K, Huang X, Long S, Wu M, McManus OB, Engers DW, Le UM, Li M, Lindsley CW, Hopkins CR..  (2012)  Identification of (R)-N-(4-(4-methoxyphenyl)thiazol-2-yl)-1-tosylpiperidine-2-carboxamide, ML277, as a novel, potent and selective K(v)7.1 (KCNQ1) potassium channel activator.,  22  (18): [PMID:22910039] [10.1016/j.bmcl.2012.07.060]

Source

Source(1):

• Scientific Literature