N-[2-Hydroxy-5-(1-hydroxy-2-{1-[4-(2-imino-5-oxo-imidazolidin-4-ylidenemethyl)-phenyl]-piperidin-4-ylamino}-ethyl)-phenyl]-methanesulfonamide

ID: ALA174054

Chembl Id: CHEMBL174054

PubChem CID: 135995976

Max Phase: Preclinical

Molecular Formula: C24H30N6O5S

Molecular Weight: 514.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)Nc1cc(C(O)CNC2CCN(c3ccc(/C=C4\N=C(N)NC4=O)cc3)CC2)ccc1O

Standard InChI:  InChI=1S/C24H30N6O5S/c1-36(34,35)29-19-13-16(4-7-21(19)31)22(32)14-26-17-8-10-30(11-9-17)18-5-2-15(3-6-18)12-20-23(33)28-24(25)27-20/h2-7,12-13,17,22,26,29,31-32H,8-11,14H2,1H3,(H3,25,27,28,33)/b20-12-

Standard InChI Key:  ZESZFZAGJRRLFK-NDENLUEZSA-N

Alternative Forms

1. Parent:

   

   ALA174054

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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: 514.61

Molecular Weight (Monoisotopic): 514.1998

AlogP: 0.84

#Rotatable Bonds: 8

Polar Surface Area: 169.38

Molecular Species: BASE

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.85

CX Basic pKa: 9.47

CX LogP: -0.99

CX LogD: -1.26

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -0.78

References

1. Hu B, Malamas M, Ellingboe J, Largis E, Han S, Mulvey R, Tillett J..  (2001)  New oxadiazolidinedione derivatives as potent and selective human beta3 agonists.,  11  (8): [PMID:11327605] [10.1016/s0960-894x(01)00147-0]

Source

Source(1):

• Scientific Literature