ID: ALA2068839

Max Phase: Phase

Molecular Formula: C19H23FN4O2

Molecular Weight: 358.42

Molecule Type: Small molecule

Representations

Synonyms (6): Cerc-301 | Rislenemdaz | Rislenemdaz, (-)- | CERC-301 | MK-0657 | MK-0657, (-)-
Synonyms from Alternative Forms(6):

Canonical SMILES:  Cc1ccc(COC(=O)N2CC[C@H](CNc3ncccn3)[C@H](F)C2)cc1

Standard InChI:  InChI=1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m1/s1

Standard InChI Key:  RECBFDWSXWAXHY-IAGOWNOFSA-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: 358.42

Molecular Weight (Monoisotopic): 358.1805

AlogP: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 67.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.42

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.89

Np Likeness Score: -1.18

References

1. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

2. Unpublished dataset, 

3. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

4. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

Source

Source(4):

• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• AstraZeneca Deposited Data
• IMI-CARE SARS-CoV-2 Data