N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide

ID: ALA2203713

Chembl Id: CHEMBL2203713

PubChem CID: 25014630

Max Phase: Preclinical

Molecular Formula: C18H22N4S

Molecular Weight: 326.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(Nc1ccc2c(c1)CCN2C1CCNCC1)c1cccs1

Standard InChI:  InChI=1S/C18H22N4S/c19-18(17-2-1-11-23-17)21-14-3-4-16-13(12-14)7-10-22(16)15-5-8-20-9-6-15/h1-4,11-12,15,20H,5-10H2,(H2,19,21)

Standard InChI Key:  BLZNLOLTHDUEOL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2203713

   N'-(1-piperidin-4-yl-2,3-dihydroindol-5-yl)thiophene-2-carboximidamide

2. Alternative Forms:

   

   ALA2203713

   ---

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: 326.47

Molecular Weight (Monoisotopic): 326.1565

AlogP: 3.30

#Rotatable Bonds: 3

Polar Surface Area: 51.15

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.98

CX LogP: 2.78

CX LogD: 0.15

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -1.35

References

1. Annedi SC, Maddaford SP, Ramnauth J, Renton P, Rybak T, Silverman S, Rakhit S, Mladenova G, Dove P, Andrews JS, Zhang D, Porreca F..  (2012)  Discovery of a potent, orally bioavailable and highly selective human neuronal nitric oxide synthase (nNOS) inhibitor, N-(1-(piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide as a pre-clinical development candidate for the treatment of migraine.,  55  [PMID:22840695] [10.1016/j.ejmech.2012.07.006]

Source

Source(1):

• Scientific Literature