ID: ALA4847300

Max Phase: Preclinical

Molecular Formula: C21H29N3O3S2

Molecular Weight: 435.62

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2cccs2)CC1

Standard InChI:  InChI=1S/C21H29N3O3S2/c1-27-20-10-5-4-9-19(20)24-14-12-23(13-15-24)18-8-3-2-7-17(18)22-29(25,26)21-11-6-16-28-21/h4-6,9-11,16-18,22H,2-3,7-8,12-15H2,1H3/t17-,18-/m0/s1

Standard InChI Key:  LTYASQAWYITEFV-ROUUACIJSA-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: 435.62

Molecular Weight (Monoisotopic): 435.1650

AlogP: 3.17

#Rotatable Bonds: 6

Polar Surface Area: 61.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.79

CX Basic pKa: 6.67

CX LogP: 3.76

CX LogD: 3.67

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.76

Np Likeness Score: -1.52

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