ID: ALA2334573

Max Phase: Preclinical

Molecular Formula: C31H40N2O

Molecular Weight: 456.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC=C4[C@@H]5C[C@@](C)(C#N)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

Standard InChI:  InChI=1S/C31H40N2O/c1-26(2)23-10-11-31(7)24(29(23,5)16-20(18-32)25(26)34)9-8-21-22-17-27(3,19-33)12-13-28(22,4)14-15-30(21,31)6/h8-9,16,22-23H,10-15,17H2,1-7H3/t22-,23-,27-,28+,29-,30+,31+/m0/s1

Standard InChI Key:  VKPIMMGEDIQMAJ-KAVFERFBSA-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: 456.67

Molecular Weight (Monoisotopic): 456.3141

AlogP: 7.47

#Rotatable Bonds: 0

Polar Surface Area: 64.65

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.62

CX LogD: 6.62

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: 1.97

References

1. You R, Long W, Lai Z, Sha L, Wu K, Yu X, Lai Y, Ji H, Huang Z, Zhang Y..  (2013)  Discovery of a potential anti-inflammatory agent: 3-oxo-29-noroleana-1,9(11),12-trien-2,20-dicarbonitrile.,  56  (5): [PMID:23373965] [10.1021/jm301652t]

Source

Source(1):

• Scientific Literature