ID: ALA7002

Max Phase: Phase

Molecular Formula: C18H23NO3S

Molecular Weight: 333.45

Molecule Type: Small molecule

Representations

Synonyms (3): ADD-3878 | U-63,287 | U-63287
Synonyms from Alternative Forms(3):

Canonical SMILES:  CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1

Standard InChI:  InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21)

Standard InChI Key:  YZFWTZACSRHJQD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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: 333.45

Molecular Weight (Monoisotopic): 333.1399

AlogP: 3.93

#Rotatable Bonds: 5

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.61

CX Basic pKa:

CX LogP: 4.28

CX LogD: 3.46

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: 0.29

References

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Source

Source(6):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• DrugMatrix
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6