NAPSAGATRAN

ID: ALA4800063

Chembl Id: CHEMBL4800063

PubChem CID: 73152442

Max Phase: Preclinical

Molecular Formula: C26H34N6O6S

Molecular Weight: 558.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)N1CCCC(CNC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C2CC2)C1

Standard InChI:  InChI=1S/C26H34N6O6S/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35)

Standard InChI Key:  BYDKEYCXCIVOOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4800063

   Ro 46-6240 hydrate;Ro 46-6240/010 hydrate

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: 558.66

Molecular Weight (Monoisotopic): 558.2261

AlogP: 0.67

#Rotatable Bonds: 11

Polar Surface Area: 185.99

Molecular Species: ZWITTERION

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.23

CX Basic pKa: 12.04

CX LogP: -1.81

CX LogD: -1.81

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -1.17

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