ID: ALA4648397

Max Phase: Preclinical

Molecular Formula: C20H21F2N5O3S

Molecular Weight: 449.48

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1

Standard InChI:  InChI=1S/C20H21F2N5O3S/c1-27-17(6-9-25-27)14-4-2-3-5-18(14)30-13-10-15(21)20(16(22)11-13)31(28,29)26-19-7-8-23-12-24-19/h6-12,14,18H,2-5H2,1H3,(H,23,24,26)/t14-,18+/m1/s1

Standard InChI Key:  PDNOJYMMZNQRJD-KDOFPFPSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 449.48

Molecular Weight (Monoisotopic): 449.1333

AlogP: 3.39

#Rotatable Bonds: 6

Polar Surface Area: 99.00

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.41

CX Basic pKa: 3.33

CX LogP: 2.79

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: -1.19

References

1. Shinozuka T, Kobayashi H, Suzuki S, Tanaka K, Karanjule N, Hayashi N, Tsuda T, Tokumaru E, Inoue M, Ueda K, Kimoto H, Domon Y, Takahashi S, Kubota K, Yokoyama T, Shimizugawa A, Koishi R, Fujiwara C, Asano D, Sakakura T, Takasuna K, Abe Y, Watanabe T, Kitano Y..  (2020)  Discovery of DS-1971a, a Potent, Selective Na_V1.7 Inhibitor.,  63  (18): [PMID:32392056] [10.1021/acs.jmedchem.0c00259]

Source

Source(1):

• Scientific Literature