NA

ID: ALA4209374

Chembl Id: CHEMBL4209374

PubChem CID: 145966101

Max Phase: Preclinical

Molecular Formula: C56H66FN5O10

Molecular Weight: 988.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@]1(NC(=O)c2ccc3c(c2)CCCO3)C[C@H]2CN(CCc3c([nH]c4ccc(F)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1

Standard InChI:  InChI=1S/C56H66FN5O10/c1-8-52(59-46(64)35-13-16-43-34(24-35)12-10-23-71-43)28-33-29-55(50(65)69-6,45-37(17-21-61(30-33)31-52)38-25-36(57)14-15-41(38)58-45)40-26-39-42(27-44(40)68-5)60(4)48-54(39)19-22-62-20-11-18-53(9-2,47(54)62)49(72-32(3)63)56(48,67)51(66)70-7/h11,13-16,18,24-27,33,47-49,58,67H,8-10,12,17,19-23,28-31H2,1-7H3,(H,59,64)/t33-,47+,48-,49-,52+,53-,54-,55+,56+/m1/s1

Standard InChI Key:  DULGNBRWBUUPGR-KTTWBTSFSA-N

Alternative Forms

1. Parent:

   

   ALA4209374

   ---

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: 988.17

Molecular Weight (Monoisotopic): 987.4794

AlogP: 5.89

#Rotatable Bonds: 9

Polar Surface Area: 172.20

Molecular Species: BASE

HBA: 13

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.87

CX Basic pKa: 8.59

CX LogP: 6.22

CX LogD: 4.40

Aromatic Rings: 4

Heavy Atoms: 72

QED Weighted: 0.10

Np Likeness Score: 0.94

References

1. Radakovic A, Boger DL..  (2018)  High expression of class III β-tubulin has no impact on functional cancer cell growth inhibition of a series of key vinblastine analogs.,  28  (5): [PMID:29439899] [10.1016/j.bmcl.2018.02.006]

Source

Source(1):

• Scientific Literature