ID: ALA74656

Max Phase: Preclinical

Molecular Formula: C23H29ClFN3O4

Molecular Weight: 465.95

Molecule Type: Small molecule

Representations

Synonyms (1): Rel-Cisapride
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC

Standard InChI:  InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m0/s1

Standard InChI Key:  DCSUBABJRXZOMT-RBBKRZOGSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 465.95

Molecular Weight (Monoisotopic): 465.1831

AlogP: 3.36

#Rotatable Bonds: 9

Polar Surface Area: 86.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.24

CX LogP: 2.49

CX LogD: 1.59

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.13

References

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2. PubChem BioAssay data set, 

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Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• SARS-CoV-2 Screening Data 2020-21