ID: ALA2429904

Max Phase: Preclinical

Molecular Formula: C20H29N3O

Molecular Weight: 327.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(=O)Nc1ccncn1

Standard InChI:  InChI=1S/C20H29N3O/c1-14-6-7-16-19(2,3)9-5-10-20(16,4)15(14)12-18(24)23-17-8-11-21-13-22-17/h8,11,13,15-16H,1,5-7,9-10,12H2,2-4H3,(H,21,22,23,24)/t15-,16-,20+/m0/s1

Standard InChI Key:  ZLXDGGJAYXVNFA-TWOQFEAHSA-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: 327.47

Molecular Weight (Monoisotopic): 327.2311

AlogP: 4.60

#Rotatable Bonds: 3

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.91

CX Basic pKa: 2.26

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: 1.00

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