ID: ALA511115

Max Phase: Phase

Molecular Formula: C20H25NO4

Molecular Weight: 343.42

Molecule Type: Small molecule

Representations

Synonyms (5): Ariflo | Cilomilast | SB 207499 | SB-207499 | SB207499
Synonyms from Alternative Forms(5):

Canonical SMILES:  COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1

Standard InChI:  InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-

Standard InChI Key:  CFBUZOUXXHZCFB-OYOVHJISSA-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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 343.42

Molecular Weight (Monoisotopic): 343.1784

AlogP: 4.05

#Rotatable Bonds: 5

Polar Surface Area: 79.55

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.33

CX Basic pKa:

CX LogP: 3.90

CX LogD: 0.38

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: 0.16

References

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Source

Source(8):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• AstraZeneca Deposited Data
• Patent Bioactivity Data
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data