ID: ALA4855589

Max Phase: Preclinical

Molecular Formula: C24H32N2O3S

Molecular Weight: 428.60

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1C1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1

Standard InChI:  InChI=1S/C24H32N2O3S/c1-29-24-14-8-5-11-21(24)19-15-17-26(18-16-19)23-13-7-6-12-22(23)25-30(27,28)20-9-3-2-4-10-20/h2-5,8-11,14,19,22-23,25H,6-7,12-13,15-18H2,1H3/t22-,23-/m0/s1

Standard InChI Key:  BZGVZEBWUFZSJY-GOTSBHOMSA-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: 428.60

Molecular Weight (Monoisotopic): 428.2134

AlogP: 4.16

#Rotatable Bonds: 6

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.18

CX Basic pKa: 8.23

CX LogP: 4.26

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.75

Np Likeness Score: -0.70

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]

Source

Source(1):

• Scientific Literature