ID: ALA4856175

Max Phase: Preclinical

Molecular Formula: C23H31N3O3S

Molecular Weight: 429.59

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1

Standard InChI:  InChI=1S/C23H31N3O3S/c1-29-23-14-8-7-13-22(23)26-17-15-25(16-18-26)21-12-6-5-11-20(21)24-30(27,28)19-9-3-2-4-10-19/h2-4,7-10,13-14,20-21,24H,5-6,11-12,15-18H2,1H3/t20-,21-/m0/s1

Standard InChI Key:  OVTXOMMQHRIKGL-SFTDATJTSA-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: 429.59

Molecular Weight (Monoisotopic): 429.2086

AlogP: 3.11

#Rotatable Bonds: 6

Polar Surface Area: 61.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.17

CX Basic pKa: 7.04

CX LogP: 3.82

CX LogD: 3.66

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.76

Np Likeness Score: -1.10

References

1. Leser C, Keller M, Gerndt S, Urban N, Chen CC, Schaefer M, Grimm C, Bracher F..  (2021)  Chemical and pharmacological characterization of the TRPML calcium channel blockers ML-SI1 and ML-SI3.,  210  [PMID:33187805] [10.1016/j.ejmech.2020.112966]

2. Leser C, Keller M, Gerndt S, Urban N, Chen CC, Schaefer M, Grimm C, Bracher F..  (2021)  Chemical and pharmacological characterization of the TRPML calcium channel blockers ML-SI1 and ML-SI3.,  210  [PMID:33187805] [10.1016/j.ejmech.2020.112966]

Source

Source(1):

• Scientific Literature