ID: ALA2146754

Max Phase: Preclinical

Molecular Formula: C12H17N3O2

Molecular Weight: 235.29

Molecule Type: Small molecule

Representations

Synonyms (1): 1-(4-Nitrophenethyl)Piperazine
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=[N+]([O-])c1ccc(CCN2CCNCC2)cc1

Standard InChI:  InChI=1S/C12H17N3O2/c16-15(17)12-3-1-11(2-4-12)5-8-14-9-6-13-7-10-14/h1-4,13H,5-10H2

Standard InChI Key:  LDHDLZVIOVDTCH-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: 235.29

Molecular Weight (Monoisotopic): 235.1321

AlogP: 1.04

#Rotatable Bonds: 4

Polar Surface Area: 58.41

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.23

CX LogP: 1.61

CX LogD: -0.22

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.63

Np Likeness Score: -1.35

References

1. Tang H, Walsh SP, Yan Y, de Jesus RK, Shahripour A, Teumelsan N, Zhu Y, Ha S, Owens KA, Thomas-Fowlkes BS, Felix JP, Liu J, Kohler M, Priest BT, Bailey T, Brochu R, Alonso-Galicia M, Kaczorowski GJ, Roy S, Yang L, Mills SG, Garcia ML, Pasternak A..  (2012)  Discovery of Selective Small Molecule ROMK Inhibitors as Potential New Mechanism Diuretics.,  3  (5): [PMID:24900480] [10.1021/ml3000066]

Source

Source(1):

• Scientific Literature