ID: ALA4250070

Max Phase: Preclinical

Molecular Formula: C31H36O4

Molecular Weight: 472.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)C(=O)c1c(O)ccc(O)c1C4=O

Standard InChI:  InChI=1S/C31H36O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-19-8-9-21-26(20(19)14-15-31(22,23)5)30(35)28-25(33)13-12-24(32)27(28)29(21)34/h6-9,12-13,16-18,22-23,32-33H,10-11,14-15H2,1-5H3/b7-6+/t17-,18+,22+,23-,31+/m0/s1

Standard InChI Key:  YYSOKJHWPBEEQP-MWVYOKBESA-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: 472.63

Molecular Weight (Monoisotopic): 472.2614

AlogP: 6.80

#Rotatable Bonds: 4

Polar Surface Area: 74.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.48

CX Basic pKa:

CX LogP: 8.93

CX LogD: 8.89

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: 2.18

References

1. Choudhary S, Singh PK, Verma H, Singh H, Silakari O..  (2018)  Success stories of natural product-based hybrid molecules for multi-factorial diseases.,  151  [PMID:29605809] [10.1016/j.ejmech.2018.03.057]

Source

Source(1):

• Scientific Literature