ATIZORAM

ID: ALA4799824

Chembl Id: CHEMBL4799824

Cas Number: 135637-46-6

PubChem CID: 14010192

Max Phase: Preclinical

Molecular Formula: C18H24N2O3

Molecular Weight: 316.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C2CNC(=O)NC2)cc1O[C@@H]1C[C@H]2CC[C@@H]1C2

Standard InChI:  InChI=1S/C18H24N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21)/t11-,13+,16+/m0/s1

Standard InChI Key:  LITNEAPWQHVPOK-NORZTCDRSA-N

Alternative Forms

1. Parent:

   

   ALA4799824

   5-[3-[(1R,2R,4S)-Bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl]tetrahydro-2(1H)-pyrimidinone

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

Calculated Properties

Molecular Weight: 316.40

Molecular Weight (Monoisotopic): 316.1787

AlogP: 2.66

#Rotatable Bonds: 4

Polar Surface Area: 59.59

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.52

CX Basic pKa:

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.90

Np Likeness Score: 0.57

References

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

Source

Source(1):

• IMI-CARE SARS-CoV-2 Data