(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-((S)-Sec-butyl)-7-(3,5-dichloro-4-hydroxybenzyl)-10-(2-hydroxypropan-2-yl)-19-methoxy-1,14,18-trimethyl-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-diene-2,5,8,11-tetraone

ID: ALA4513940

PubChem CID: 155539011

Max Phase: Preclinical

Molecular Formula: C41H53Cl2N3O9

Molecular Weight: 802.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@]2(C)O[C@H]2C[C@@H](OC)/C(C)=C/C=C/[C@@H](C)[C@@H](c2ccccc2)OC(=O)[C@H](C(C)(C)O)NC(=O)[C@@H](Cc2cc(Cl)c(O)c(Cl)c2)NC1=O

Standard InChI:  InChI=1S/C41H53Cl2N3O9/c1-9-22(2)32-37(49)44-29(20-25-18-27(42)33(47)28(43)19-25)36(48)46-35(40(5,6)52)38(50)54-34(26-16-11-10-12-17-26)24(4)15-13-14-23(3)30(53-8)21-31-41(7,55-31)39(51)45-32/h10-19,22,24,29-32,34-35,47,52H,9,20-21H2,1-8H3,(H,44,49)(H,45,51)(H,46,48)/b15-13+,23-14+/t22-,24+,29+,30+,31-,32-,34-,35+,41+/m0/s1

Standard InChI Key:  KZCMBFXHOWNLCY-BQSKAGQUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513940

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 802.79

Molecular Weight (Monoisotopic): 801.3159

AlogP: 5.51

#Rotatable Bonds: 7

Polar Surface Area: 175.82

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.45

CX Basic pKa: ┄

CX LogP: 5.85

CX LogD: 4.89

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.18

Np Likeness Score: 1.70

References

1. Liu Q, Yang X, Ji J, Zhang SL, He Y..  (2019)  Novel nannocystin A analogues as anticancer therapeutics: Synthesis, biological evaluations and structure-activity relationship studies.,  170  [PMID:30878835] [10.1016/j.ejmech.2019.03.011]

Source

Source(1):

• Scientific Literature