ID: ALA3577064

Max Phase: Preclinical

Molecular Formula: C25H42N2

Molecular Weight: 370.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  C1=C[C@H]2/C=C/CCCCC/C=C\CCNCCCNC[C@H]2[C@@H]2CCCC[C@@H]12

Standard InChI:  InChI=1S/C25H42N2/c1-2-4-6-8-13-23-17-16-22-14-9-10-15-24(22)25(23)21-27-20-12-19-26-18-11-7-5-3-1/h5,7-8,13,16-17,22-27H,1-4,6,9-12,14-15,18-21H2/b7-5-,13-8+/t22-,23+,24+,25+/m0/s1

Standard InChI Key:  YMEPYIIXGBBSMO-XSGHGYHMSA-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: 370.63

Molecular Weight (Monoisotopic): 370.3348

AlogP: 5.63

#Rotatable Bonds: 0

Polar Surface Area: 24.06

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.82

CX LogP: 5.35

CX LogD: 1.12

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: 0.87

References

1. Liang Z, Sulzmaier FJ, Yoshida WY, Kelly M, Ramos JW, Williams PG..  (2015)  Neopetrocyclamines A and B, polycyclic diamine alkaloids from the sponge Neopetrosia cf exigua.,  78  (3): [PMID:25585025] [10.1021/np500759r]

Source

Source(1):

• Scientific Literature