NA

ID: ALA4777936

PubChem CID: 162644326

Max Phase: Preclinical

Molecular Formula: C89H121N13O28

Molecular Weight: 1821.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(COC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)cc1

Standard InChI:  InChI=1S/C89H121N13O28/c1-45(2)36-57(98-66(109)41-94-76(114)55(31-33-63(90)106)99-80(118)59-26-21-35-102(59)67(110)42-92-49(7)103)78(116)95-48(6)75(113)93-40-65(108)97-56(32-34-64(91)107)77(115)100-58(37-46(3)4)79(117)96-54-29-27-51(28-30-54)43-124-84(122)127-71(69(52-22-17-15-18-23-52)101-83(121)130-85(9,10)11)82(120)126-60-39-89(123)74(128-81(119)53-24-19-16-20-25-53)72-87(14,73(112)70(111)68(47(60)5)86(89,12)13)61(105)38-62-88(72,44-125-62)129-50(8)104/h15-20,22-25,27-30,45-46,48,55-62,69-72,74,105,111,123H,21,26,31-44H2,1-14H3,(H2,90,106)(H2,91,107)(H,92,103)(H,93,113)(H,94,114)(H,95,116)(H,96,117)(H,97,108)(H,98,109)(H,99,118)(H,100,115)(H,101,121)/t48-,55-,56-,57-,58-,59-,60-,61-,62+,69-,70+,71+,72-,74-,87+,88-,89+/m0/s1

Standard InChI Key:  RWSBCTPFIBPXBE-QWBWBHMJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4777936

   ---

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: 1821.01

Molecular Weight (Monoisotopic): 1819.8444

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. Liu ZY,Tang ML,Ning JF,Hao YP,Zhou L,Sun X.  (2020)  Novel octapeptide-DTX prodrugs targeting MMP-7 as effective agents for the treatment of colorectal cancer with lower systemic toxicity.,  193  [PMID:32203786] [10.1016/j.ejmech.2020.112194]

Source

Source(1):

• Scientific Literature