SID87544612

ID: ALA1715163

Chembl Id: CHEMBL1715163

PubChem CID: 3877560

Max Phase: Preclinical

Molecular Formula: C18H18N4O7

Molecular Weight: 402.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1ccc(NC(N)=O)cc1

Standard InChI:  InChI=1S/C18H18N4O7/c1-10(29-17(24)11-3-5-12(6-4-11)20-18(19)25)16(23)21-14-9-13(22(26)27)7-8-15(14)28-2/h3-10H,1-2H3,(H,21,23)(H3,19,20,25)

Standard InChI Key:  RRMPSZSSURGUGD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1715163

   [1-(2-Methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate

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: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 402.36

Molecular Weight (Monoisotopic): 402.1175

AlogP: 2.28

#Rotatable Bonds: 7

Polar Surface Area: 162.89

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.11

CX Basic pKa: ┄

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -1.53

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays