ID: ALA3608945

Max Phase: Preclinical

Molecular Formula: C29H37N3O2

Molecular Weight: 459.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1c1ccccc12

Standard InChI:  InChI=1S/C29H37N3O2/c1-20(2)28(33)34-29(19-21-14-15-24(29)23-10-5-4-9-22(21)23)16-18-32(3)17-8-13-27-30-25-11-6-7-12-26(25)31-27/h4-7,9-12,20-21,24H,8,13-19H2,1-3H3,(H,30,31)/t21-,24-,29+/m0/s1

Standard InChI Key:  MLDXNVWBLNAZSD-RPFOIHMYSA-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: 459.63

Molecular Weight (Monoisotopic): 459.2886

AlogP: 5.82

#Rotatable Bonds: 9

Polar Surface Area: 58.22

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.54

CX Basic pKa: 9.82

CX LogP: 5.52

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -0.06

References

1. Renneberg D, Hubler F, Rey M, Hess P, Delahaye S, Gatfield J, Iglarz M, Hilpert K..  (2015)  Discovery of novel bridged tetrahydronaphthalene derivatives as potent T/L-type calcium channel blockers.,  25  (18): [PMID:26231163] [10.1016/j.bmcl.2015.07.038]

2. Renneberg D, Hubler F, Rey M, Hess P, Delahaye S, Gatfield J, Iglarz M, Hilpert K..  (2015)  Discovery of novel bridged tetrahydronaphthalene derivatives as potent T/L-type calcium channel blockers.,  25  (18): [PMID:26231163] [10.1016/j.bmcl.2015.07.038]

Source

Source(1):

• Scientific Literature