Nonataxel

ID: ALA4282427

PubChem CID: 100989733

Max Phase: Preclinical

Molecular Formula: C41H59NO15

Molecular Weight: 805.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)C=C(C)C)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

Standard InChI:  InChI=1S/C41H59NO15/c1-19(2)14-24(42-36(50)57-37(8,9)10)30(47)35(49)54-25-17-41(51)34(55-28(46)15-20(3)4)32-39(13,26(45)16-27-40(32,18-52-27)56-23(7)44)33(48)31(53-22(6)43)29(21(25)5)38(41,11)12/h14-15,24-27,30-32,34,45,47,51H,16-18H2,1-13H3,(H,42,50)/t24-,25-,26-,27+,30+,31+,32-,34-,39+,40-,41+/m0/s1

Standard InChI Key:  FIJISNNFRZGICM-IIMRYZLHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4282427

   [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-2-(3-methylbut-2-enoyloxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-eno

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

Calculated Properties

Molecular Weight: 805.92

Molecular Weight (Monoisotopic): 805.3885

AlogP: 3.08

#Rotatable Bonds: 9

Polar Surface Area: 230.52

Molecular Species: NEUTRAL

HBA: 15

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.95

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: ┄

Heavy Atoms: 57

QED Weighted: 0.11

Np Likeness Score: 2.36

References

1. Ojima I, Wang X, Jing Y, Wang C..  (2018)  Quest for Efficacious Next-Generation Taxoid Anticancer Agents and Their Tumor-Targeted Delivery.,  81  (3): [PMID:29468872] [10.1021/acs.jnatprod.7b01012]

Source

Source(1):

• Scientific Literature