ID: ALA4543391

Max Phase: Preclinical

Molecular Formula: C27H32N2O5

Molecular Weight: 464.56

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C2[C@H]3OC(=O)[C@@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O

Standard InChI:  InChI=1S/C27H32N2O5/c1-17-21(30)6-8-27(2)7-5-19-20(26(31)34-25(19)24(17)27)15-29-11-9-28(10-12-29)14-18-3-4-22-23(13-18)33-16-32-22/h3-4,6,8,13,19-20,25H,5,7,9-12,14-16H2,1-2H3/t19-,20-,25-,27-/m0/s1

Standard InChI Key:  BGOHVVIRUWNBHL-RZBPVFHSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 464.56

Molecular Weight (Monoisotopic): 464.2311

AlogP: 2.95

#Rotatable Bonds: 4

Polar Surface Area: 68.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.42

CX LogP: 3.22

CX LogD: 2.91

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.63

Np Likeness Score: 0.80

References

1. Wang J, Su S, Zhang S, Zhai S, Sheng R, Wu W, Guo R..  (2019)  Structure-activity relationship and synthetic methodologies of α-santonin derivatives with diverse bioactivities: A mini-review.,  175  [PMID:31082765] [10.1016/j.ejmech.2019.04.066]

Source

Source(1):

• Scientific Literature