N-acetyl-calicheamicin

ID: ALA5200776

PubChem CID: 168291359

Max Phase: Preclinical

Molecular Formula: C56H74IN3O22S4

Molecular Weight: 1396.38

Names and Identifiers

Canonical SMILES:  CCN(C(C)=O)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\SSSC)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@H]5O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC

Standard InChI:  InChI=1S/C56H74IN3O22S4/c1-13-60(29(6)61)31-23-75-36(21-35(31)70-7)80-49-44(65)41(26(3)77-54(49)79-34-18-16-14-15-17-19-56(69)22-33(63)42(58-55(68)74-11)39(34)30(56)24-84-86-83-12)59-82-37-20-32(62)51(28(5)76-37)85-52(67)38-25(2)40(57)47(50(73-10)46(38)71-8)81-53-45(66)48(72-9)43(64)27(4)78-53/h14-15,24,26-28,31-32,34-37,41,43-45,48-49,51,53-54,59,62,64-66,69H,13,20-23H2,1-12H3,(H,58,68)/b15-14-,30-24+/t26-,27-,28-,31+,32+,34+,35+,36+,37+,41-,43-,44+,45+,48+,49-,51-,53-,54+,56+/m1/s1

Standard InChI Key:  PKHQCDWIQRKKRZ-ZNANVVAOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5200776

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1396.38

Molecular Weight (Monoisotopic): 1395.2692

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Ghosh AK, Mishevich JL, Jurica MS..  (2021)  Spliceostatins and Derivatives: Chemical Syntheses and Biological Properties of Potent Splicing Inhibitors.,  84  (5.0): [PMID:33974423] [10.1021/acs.jnatprod.1c00100]

Source

Source(1):

• Scientific Literature