ID: ALA4177473

Max Phase: Preclinical

Molecular Formula: C62H100O7

Molecular Weight: 957.47

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)OCCOC(=O)[C@@]1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CCC2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C

Standard InChI:  InChI=1S/C62H100O7/c1-40(18-15-19-41(2)21-17-23-48-57(9)32-29-50(63)55(6,7)46(57)28-35-61(48,13)67)20-16-22-43(4)53(65)68-38-39-69-54(66)62(14)49-27-34-60(12)47(58(49,10)33-30-51(62)64)25-24-45-52-44(5)42(3)26-31-56(52,8)36-37-59(45,60)11/h18,21-22,42,44-49,51-52,64,67H,15-17,19-20,23-39H2,1-14H3/b40-18+,41-21+,43-22+/t42-,44+,45?,46+,47-,48-,49-,51-,52+,56-,57+,58-,59-,60-,61-,62-/m1/s1

Standard InChI Key:  SSHXIDWSPOCQSF-SRPFFPMVSA-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: 957.47

Molecular Weight (Monoisotopic): 956.7469

AlogP: 14.52

#Rotatable Bonds: 14

Polar Surface Area: 110.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 14.66

CX LogD: 14.66

Aromatic Rings: 0

Heavy Atoms: 69

QED Weighted: 0.08

Np Likeness Score: 2.40

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