DAGLUTRIL

ID: ALA4799605

Chembl Id: CHEMBL4799605

Cas Number: 182821-27-8

PubChem CID: 3038505

Product Number: D609716

Max Phase: Preclinical

Molecular Formula: C31H38N2O6

Molecular Weight: 534.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@H](CCc1ccccc1)CC1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1

Standard InChI:  InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)/t24-,25+/m1/s1

Standard InChI Key:  XMQODGUTLZXUGZ-RPBOFIJWSA-N

Alternative Forms

1. Parent:

   

   ALA4799605

   daglutril

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: 534.65

Molecular Weight (Monoisotopic): 534.2730

AlogP: 4.30

#Rotatable Bonds: 11

Polar Surface Area: 113.01

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.88

CX Basic pKa:

CX LogP: 5.01

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.42

Np Likeness Score: -0.13

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