methyl 3-(N-isobutylsulfamoylamino)propanoate

ID: ALA3752852

Chembl Id: CHEMBL3752852

PubChem CID: 114816322

Max Phase: Preclinical

Molecular Formula: C8H18N2O4S

Molecular Weight: 238.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CCNS(=O)(=O)NCC(C)C

Standard InChI:  InChI=1S/C8H18N2O4S/c1-7(2)6-10-15(12,13)9-5-4-8(11)14-3/h7,9-10H,4-6H2,1-3H3

Standard InChI Key:  NHXPQVVXNYHHSV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3752852

   Methyl 3-(2-methylpropylsulfamoylamino)propanoate

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: 238.31

Molecular Weight (Monoisotopic): 238.0987

AlogP: -0.37

#Rotatable Bonds: 7

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: 10.53

CX Basic pKa: 0.26

CX LogP: -0.44

CX LogD: -0.44

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.59

Np Likeness Score: -0.99

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