ID: ALA4175231

Max Phase: Preclinical

Molecular Formula: C63H100O8

Molecular Weight: 985.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=C\CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O)CC/C=C(\C)C(=O)OCCCOC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O

Standard InChI:  InChI=1S/C63H100O8/c1-44(22-15-24-46(3)28-19-32-52-60(11)38-36-54(64)58(7,8)50(60)34-40-62(52,13)68)26-17-30-48(5)56(66)70-42-21-43-71-57(67)49(6)31-18-27-45(2)23-16-25-47(4)29-20-33-53-61(12)39-37-55(65)59(9,10)51(61)35-41-63(53,14)69/h22-23,28-31,50-53,68-69H,15-21,24-27,32-43H2,1-14H3/b44-22+,45-23+,46-28+,47-29+,48-30+,49-31+/t50-,51-,52+,53+,60-,61-,62+,63+/m0/s1

Standard InChI Key:  MFPKVBFKHKEFQI-LZSXINETSA-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: 985.48

Molecular Weight (Monoisotopic): 984.7418

AlogP: 15.17

#Rotatable Bonds: 24

Polar Surface Area: 127.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 15.28

CX LogD: 15.28

Aromatic Rings: 0

Heavy Atoms: 71

QED Weighted: 0.04

Np Likeness Score: 1.26

References

1. Saeed A, Hussain H, Shamraiz U, Rehman NU, Khan HY, Badshah A, Heller L, Csuk R, Ali M, Khan A, Al-Harrasi A..  (2018)  Synthesis of new triterpenic monomers and dimers as potential antiproliferative agents and their molecular docking studies.,  143  [PMID:29232585] [10.1016/j.ejmech.2017.10.079]

Source

Source(1):

• Scientific Literature