methyl 3-(N-phenethylsulfamoylamino)propanoate

ID: ALA3752390

Chembl Id: CHEMBL3752390

PubChem CID: 127035857

Max Phase: Preclinical

Molecular Formula: C12H18N2O4S

Molecular Weight: 286.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CCNS(=O)(=O)NCCc1ccccc1

Standard InChI:  InChI=1S/C12H18N2O4S/c1-18-12(15)8-10-14-19(16,17)13-9-7-11-5-3-2-4-6-11/h2-6,13-14H,7-10H2,1H3

Standard InChI Key:  QVILVXVEGYBKCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3752390

   ---

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: 286.35

Molecular Weight (Monoisotopic): 286.0987

AlogP: 0.22

#Rotatable Bonds: 8

Polar Surface Area: 84.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.62

CX Basic pKa: 0.26

CX LogP: 0.33

CX LogD: 0.33

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -0.91

References

1. Villalba ML, Palestro P, Ceruso M, Gonzalez Funes JL, Talevi A, Bruno Blanch L, Supuran CT, Gavernet L..  (2016)  Sulfamide derivatives with selective carbonic anhydrase VII inhibitory action.,  24  (4): [PMID:26795114] [10.1016/j.bmc.2016.01.012]

Source

Source(1):

• Scientific Literature