ID: ALA2147926

Max Phase: Preclinical

Molecular Formula: C24H24ClN3O4

Molecular Weight: 417.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CC[C@]23Cc4nc5cc([N+](=O)[O-])ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl

Standard InChI:  InChI=1S/C24H23N3O4.ClH/c1-26-7-6-23-13-21-16(8-15-2-4-17(27(30)31)10-20(15)25-21)12-24(23,29)22(26)9-14-3-5-18(28)11-19(14)23;/h2-5,8,10-11,22,28-29H,6-7,9,12-13H2,1H3;1H/t22-,23-,24-;/m1./s1

Standard InChI Key:  NQQLLJHFCQUECW-AKEJJZJZSA-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: 417.47

Molecular Weight (Monoisotopic): 417.1689

AlogP: 2.88

#Rotatable Bonds: 1

Polar Surface Area: 99.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.95

CX Basic pKa: 7.98

CX LogP: 3.06

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: 0.41

References

1. Ida Y, Matsubara A, Nemoto T, Saito M, Hirayama S, Fujii H, Nagase H..  (2012)  Synthesis of quinolinomorphinan derivatives as highly selective δ opioid receptor ligands.,  20  (19): [PMID:22967810] [10.1016/j.bmc.2012.08.004]

Source

Source(1):

• Scientific Literature