ID: ALA384122

Max Phase: Preclinical

Molecular Formula: C61H62O13

Molecular Weight: 1003.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)CCc1ccc(C(=O)c3ccccc3)cc1)[C@@]1(C)C(=O)[C@H](OC(=O)CCc3ccc(C(=O)c4ccccc4)cc3)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OCc4ccccc4)[C@H]21)C3(C)C

Standard InChI:  InChI=1S/C61H62O13/c1-37-46(63)34-61(69)57(70-35-41-15-9-6-10-16-41)55-59(5,56(68)54(51(37)58(61,3)4)73-50(65)32-26-40-23-29-45(30-24-40)53(67)43-19-13-8-14-20-43)47(33-48-60(55,36-71-48)74-38(2)62)72-49(64)31-25-39-21-27-44(28-22-39)52(66)42-17-11-7-12-18-42/h6-24,27-30,46-48,54-55,57,63,69H,25-26,31-36H2,1-5H3/t46-,47-,48+,54+,55-,57-,59+,60-,61+/m0/s1

Standard InChI Key:  HOWQBMPMAMRUTP-GMXOBVGOSA-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: 1003.15

Molecular Weight (Monoisotopic): 1002.4190

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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Np Likeness Score:

References

1. Ojima I, Borella CP, Wu X, Bounaud PY, Oderda CF, Sturm M, Miller ML, Chakravarty S, Chen J, Huang Q, Pera P, Brooks TA, Baer MR, Bernacki RJ..  (2005)  Design, synthesis and structure-activity relationships of novel taxane-based multidrug resistance reversal agents.,  48  (6): [PMID:15771464] [10.1021/jm049483y]

Source

Source(1):

• Scientific Literature