ID: ALA2430844

Max Phase: Preclinical

Molecular Formula: C25H36N2O4

Molecular Weight: 312.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCNC1C2CC3CC(C2)CC1(Cc1ccccc1)C3.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C21H32N2.C4H4O4/c1-23(2)9-8-22-20-19-11-17-10-18(12-19)15-21(20,14-17)13-16-6-4-3-5-7-16;5-3(6)1-2-4(7)8/h3-7,17-20,22H,8-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  FBKAXVGMYIZTKA-WLHGVMLRSA-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: 312.50

Molecular Weight (Monoisotopic): 312.2565

AlogP: 3.58

#Rotatable Bonds: 6

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.33

CX LogP: 3.96

CX LogD: 1.17

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -0.03

References

1. Papanastasiou I, Tsotinis A, Kolocouris N, Nikas SP, Vamvakides A.  (2013)  New aminoadamantane derivatives with antiproliferative activity,  [10.1007/s00044-013-0798-7]

Source

Source(1):

• Scientific Literature