ID: ALA4870275

Max Phase: Preclinical

Molecular Formula: C24H33N3O2S

Molecular Weight: 427.61

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(CN2CCN([C@H]3CCCC[C@@H]3NS(=O)(=O)c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C24H33N3O2S/c1-20-11-13-21(14-12-20)19-26-15-17-27(18-16-26)24-10-6-5-9-23(24)25-30(28,29)22-7-3-2-4-8-22/h2-4,7-8,11-14,23-25H,5-6,9-10,15-19H2,1H3/t23-,24-/m0/s1

Standard InChI Key:  YLZOEYZPTAYOIS-ZEQRLZLVSA-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: 427.61

Molecular Weight (Monoisotopic): 427.2293

AlogP: 3.40

#Rotatable Bonds: 6

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.17

CX Basic pKa: 7.62

CX LogP: 4.32

CX LogD: 3.90

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.77

Np Likeness Score: -1.22

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