ID: ALA2429907

Max Phase: Preclinical

Molecular Formula: C36H53N3O2

Molecular Weight: 559.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(=O)N(C(=O)C[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)c1ncccn1

Standard InChI:  InChI=1S/C36H53N3O2/c1-24-12-14-28-33(3,4)16-9-18-35(28,7)26(24)22-30(40)39(32-37-20-11-21-38-32)31(41)23-27-25(2)13-15-29-34(5,6)17-10-19-36(27,29)8/h11,20-21,26-29H,1-2,9-10,12-19,22-23H2,3-8H3/t26-,27-,28-,29-,35+,36+/m0/s1

Standard InChI Key:  YVKGBDAXBODGHH-RFXGAICPSA-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: 559.84

Molecular Weight (Monoisotopic): 559.4138

AlogP: 8.71

#Rotatable Bonds: 5

Polar Surface Area: 63.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.85

CX LogD: 7.85

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.34

Np Likeness Score: 0.86

References

1. Kuchkova K, Aricu A, Secara E, Barba A, Vlad P, Ungur N, Tuchilus C, Shova S, Zbancioc G, Mangalagiu II.  (2013)  Design, synthesis, and antimicrobial activity of some novel homodrimane sesquiterpenoids with diazine skeleton,  [10.1007/s00044-013-0720-3]

Source

Source(1):

• Scientific Literature