ID: ALA5277860

Max Phase: Preclinical

Molecular Formula: C31H47N3O2

Molecular Weight: 493.74

Representations

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(OCCCN5CCC(C(N)=O)CC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1

Standard InChI:  InChI=1S/C31H47N3O2/c1-31-14-11-26-25-8-6-24(36-20-4-15-33-18-12-22(13-19-33)30(32)35)21-23(25)5-7-27(26)28(31)9-10-29(31)34-16-2-3-17-34/h6,8,21-22,26-29H,2-5,7,9-20H2,1H3,(H2,32,35)/t26-,27-,28+,29+,31+/m1/s1

Standard InChI Key:  IRANDDJFXGLTGA-MZPPDMDNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 493.74

Molecular Weight (Monoisotopic): 493.3668

AlogP: 4.97

#Rotatable Bonds: 7

Polar Surface Area: 58.80

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.69

CX LogP: 4.35

CX LogD: -0.35

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.54

Np Likeness Score: 0.16

References

1. 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