(R)-2-(N-(4-(2-Aminoethyl)benzyl)-4-fluoro-3-methylphenylsulfonamido)-N-hydroxypropanamide hydrochloride

ID: ALA3634967

Chembl Id: CHEMBL3634967

PubChem CID: 122196490

Max Phase: Preclinical

Molecular Formula: C19H25ClFN3O4S

Molecular Weight: 409.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(S(=O)(=O)N(Cc2ccc(CCN)cc2)[C@H](C)C(=O)NO)ccc1F.Cl

Standard InChI:  InChI=1S/C19H24FN3O4S.ClH/c1-13-11-17(7-8-18(13)20)28(26,27)23(14(2)19(24)22-25)12-16-5-3-15(4-6-16)9-10-21;/h3-8,11,14,25H,9-10,12,21H2,1-2H3,(H,22,24);1H/t14-;/m1./s1

Standard InChI Key:  OLTCLZXRXWHNIE-PFEQFJNWSA-N

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: 409.48

Molecular Weight (Monoisotopic): 409.1472

AlogP: 1.72

#Rotatable Bonds: 8

Polar Surface Area: 112.73

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.68

CX Basic pKa: 9.82

CX LogP: 1.08

CX LogD: 0.03

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -1.22

References

1. Kurbanov EK, Chiu TL, Solberg J, Francis S, Maize KM, Fernandez J, Johnson RL, Hawkinson JE, Walters MA, Finzel BC, Amin EA..  (2015)  Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates.,  58  (21): [PMID:26492514] [10.1021/acs.jmedchem.5b01446]

Source

Source(1):

• Scientific Literature