ID: ALA556558

Max Phase: Preclinical

Molecular Formula: C16H27Cl2N3O

Molecular Weight: 275.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC[C@H](N)C1CCC(C(=O)Nc2ccncc2)CC1.Cl.Cl

Standard InChI:  InChI=1S/C16H25N3O.2ClH/c1-2-3-15(17)12-4-6-13(7-5-12)16(20)19-14-8-10-18-11-9-14;;/h8-13,15H,2-7,17H2,1H3,(H,18,19,20);2*1H/t12?,13?,15-;;/m0../s1

Standard InChI Key:  ZVNDRDPVMVXNGZ-BTAMWQLWSA-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: 275.40

Molecular Weight (Monoisotopic): 275.1998

AlogP: 2.95

#Rotatable Bonds: 5

Polar Surface Area: 68.01

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.44

CX Basic pKa: 10.49

CX LogP: 2.31

CX LogD: -0.46

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: -1.10

References

1. Gingras K, Avedissian H, Thouin E, Boulanger V, Essagian C, McKerracher L, Lubell WD..  (2004)  Synthesis and evaluation of 4-(1-aminoalkyl)-N-(4-pyridyl)cyclohexanecarboxamides as Rho kinase inhibitors and neurite outgrowth promoters.,  14  (19): [PMID:15341954] [10.1016/j.bmcl.2004.07.025]

Source

Source(1):

• Scientific Literature