ID: ALA62231

Max Phase: Preclinical

Molecular Formula: C14H20N4O3S

Molecular Weight: 324.41

Molecule Type: Small molecule

Representations

Synonyms (1): HOE-694
Synonyms from Alternative Forms(1):

Canonical SMILES:  CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1N1CCCCC1

Standard InChI:  InChI=1S/C14H20N4O3S/c1-22(20,21)12-9-10(13(19)17-14(15)16)5-6-11(12)18-7-3-2-4-8-18/h5-6,9H,2-4,7-8H2,1H3,(H4,15,16,17,19)

Standard InChI Key:  WITSYJHGEIZBQU-UHFFFAOYSA-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

Properties

Molecular Weight: 324.41

Molecular Weight (Monoisotopic): 324.1256

AlogP: 0.49

#Rotatable Bonds: 3

Polar Surface Area: 118.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.53

CX LogP: -0.05

CX LogD: -0.41

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -1.49

References

1. Baumgarth M, Beier N, Gericke R..  (1997)  (2-Methyl-5-(methylsulfonyl)benzoyl)guanidine Na+/H+ antiporter inhibitors.,  40  (13): [PMID:9207943] [10.1021/jm960768n]

2. Pedersen SF, King SA, Nygaard EB, Rigor RR, Cala PM..  (2007)  NHE1 inhibition by amiloride- and benzoylguanidine-type compounds. Inhibitor binding loci deduced from chimeras of NHE1 homologues with endogenous differences in inhibitor sensitivity.,  282  (27): [PMID:17493937] [10.1074/jbc.m701637200]

Source

Source(1):

• Scientific Literature