ID: ALA4857820

Max Phase: Preclinical

Molecular Formula: C24H33N3O3S

Molecular Weight: 443.61

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccc(C)cc2)CC1

Standard InChI:  InChI=1S/C24H33N3O3S/c1-19-11-13-20(14-12-19)31(28,29)25-21-7-3-4-8-22(21)26-15-17-27(18-16-26)23-9-5-6-10-24(23)30-2/h5-6,9-14,21-22,25H,3-4,7-8,15-18H2,1-2H3/t21-,22-/m0/s1

Standard InChI Key:  VPAVKZJYIQXFHA-VXKWHMMOSA-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: 443.61

Molecular Weight (Monoisotopic): 443.2243

AlogP: 3.42

#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: 10.39

CX Basic pKa: 7.05

CX LogP: 4.33

CX LogD: 4.17

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.74

Np Likeness Score: -1.16

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