NA

ID: ALA4211610

Chembl Id: CHEMBL4211610

PubChem CID: 145967408

Max Phase: Preclinical

Molecular Formula: C55H65FN6O9

Molecular Weight: 973.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@]1(NC(=O)N2Cc3ccccc3C2)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/C55H65FN6O9/c1-8-51(58-50(66)62-29-34-13-10-11-14-35(34)30-62)26-33-27-54(48(64)69-6,44-37(17-21-60(28-33)31-51)38-23-36(56)15-16-41(38)57-44)40-24-39-42(25-43(40)68-5)59(4)46-53(39)19-22-61-20-12-18-52(9-2,45(53)61)47(71-32(3)63)55(46,67)49(65)70-7/h10-16,18,23-25,33,45-47,57,67H,8-9,17,19-22,26-31H2,1-7H3,(H,58,66)/t33-,45+,46-,47-,51+,52-,53-,54+,55+/m1/s1

Standard InChI Key:  GMACBTPGCXNRHW-NDDLAUNSSA-N

Alternative Forms

1. Parent:

   

   ALA4211610

   ---

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: 973.16

Molecular Weight (Monoisotopic): 972.4797

AlogP: 5.86

#Rotatable Bonds: 8

Polar Surface Area: 166.21

Molecular Species: BASE

HBA: 12

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: 5.63

CX LogD: 3.79

Aromatic Rings: 4

Heavy Atoms: 71

QED Weighted: 0.11

Np Likeness Score: 0.95

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