ID: ALA5280937

Max Phase: Preclinical

Molecular Formula: C43H62O13

Molecular Weight: 786.96

Names and Identifiers

Canonical SMILES:  C=C1[C@H](OCC(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OCC(C)C

Standard InChI:  InChI=1S/C43H62O13/c1-24(2)21-50-34-27(6)35(51-22-25(3)4)36(52-28(7)44)39(54-30(9)46)41(11,12)20-19-26(5)37(55-40(48)32-17-15-14-16-18-32)43(49)23-42(13,56-31(10)47)38(33(34)43)53-29(8)45/h14-20,24-26,33-39,49H,6,21-23H2,1-5,7-13H3/b20-19+/t26-,33-,34-,35-,36+,37-,38+,39+,42+,43+/m0/s1

Standard InChI Key:  FUJVBMNVCDDNKW-DTWCPRSJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5280937

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 786.96

Molecular Weight (Monoisotopic): 786.4190

AlogP: 5.95

#Rotatable Bonds: 12

Polar Surface Area: 170.19

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.31

CX Basic pKa: ┄

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 1

Heavy Atoms: 56

QED Weighted: 0.15

Np Likeness Score: 1.76

References

1. Maimaitijiang A, Wang B, Yang H, Tang D, Liu Y, Aisa HA..  (2022)  Discovery of a novel highly potent and low-toxic jatrophane derivative enhancing the P-glycoprotein-mediated doxorubicin sensitivity of MCF-7/ADR cells.,  244  [PMID:36242992] [10.1016/j.ejmech.2022.114822]

Source

Source(1):

• Scientific Literature