NA

ID: ALA4218337

PubChem CID: 145968473

Max Phase: Preclinical

Molecular Formula: C55H66FN5O9

Molecular Weight: 960.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@]1(NC(=O)c2ccc(C)c(C)c2)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/C55H66FN5O9/c1-10-51(58-45(63)35-14-13-31(3)32(4)23-35)27-34-28-54(49(64)68-8,44-37(17-21-60(29-34)30-51)38-24-36(56)15-16-41(38)57-44)40-25-39-42(26-43(40)67-7)59(6)47-53(39)19-22-61-20-12-18-52(11-2,46(53)61)48(70-33(5)62)55(47,66)50(65)69-9/h12-16,18,23-26,34,46-48,57,66H,10-11,17,19-22,27-30H2,1-9H3,(H,58,63)/t34-,46+,47-,48-,51+,52-,53-,54+,55+/m1/s1

Standard InChI Key:  DVZFCVSVSIXLQL-AGAOYKPISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4218337

   ---

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: 960.16

Molecular Weight (Monoisotopic): 959.4845

AlogP: 6.18

#Rotatable Bonds: 9

Polar Surface Area: 162.97

Molecular Species: BASE

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.87

CX Basic pKa: 8.59

CX LogP: 6.92

CX LogD: 5.09

Aromatic Rings: 4

Heavy Atoms: 70

QED Weighted: 0.10

Np Likeness Score: 0.90

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