ID: ALA4855846

Max Phase: Preclinical

Molecular Formula: C23H28F3N3O2S

Molecular Weight: 467.56

Molecule Type: Unknown

Representations

Canonical SMILES:  O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1

Standard InChI:  InChI=1S/C23H28F3N3O2S/c24-23(25,26)18-7-6-8-19(17-18)28-13-15-29(16-14-28)22-12-5-4-11-21(22)27-32(30,31)20-9-2-1-3-10-20/h1-3,6-10,17,21-22,27H,4-5,11-16H2/t21-,22-/m0/s1

Standard InChI Key:  JECHTYZCENGTIZ-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: 467.56

Molecular Weight (Monoisotopic): 467.1854

AlogP: 4.12

#Rotatable Bonds: 5

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: 7.18

CX LogP: 4.85

CX LogD: 4.65

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.72

Np Likeness Score: -1.41

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