ID: ALA4451680

Max Phase: Preclinical

Molecular Formula: C29H44N2O

Molecular Weight: 436.68

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(OCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1

Standard InChI:  InChI=1S/C29H44N2O/c1-29-14-13-25-24-10-8-23(32-20-6-17-30-15-2-3-16-30)21-22(24)7-9-26(25)27(29)11-12-28(29)31-18-4-5-19-31/h8,10,21,25-28H,2-7,9,11-20H2,1H3/t25-,26-,27+,28+,29+/m1/s1

Standard InChI Key:  PUEQNBHYHQKBQD-PNHLWVRCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 436.68

Molecular Weight (Monoisotopic): 436.3454

AlogP: 5.87

#Rotatable Bonds: 6

Polar Surface Area: 15.71

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.71

CX LogP: 5.49

CX LogD: 0.39

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: 0.49

References

1. Ledneczki I, Némethy Z, Tapolcsányi P, Éles J, Greiner I, Gábor E, Varga B, Balázs O, Román V, Lévay G, Mahó S..  (2019)  Discovery of novel steroidal histamine H3 receptor antagonists/inverse agonists. Part 2. Versatile steroidal carboxamide derivatives.,  29  (20): [PMID:31492518] [10.1016/j.bmcl.2019.126643]

2. Ledneczki I, Tapolcsányi P, Gábor E, Éles J, Greiner I, Schmidt É, Némethy Z, Kedves RS, Balázs O, Román V, Lévay G, Mahó S..  (2017)  Discovery of novel steroidal histamine H₃ receptor antagonists/inverse agonists.,  27  (19): [PMID:28888822] [10.1016/j.bmcl.2017.08.060]

Source

Source(1):

• Scientific Literature