NA

ID: ALA4762468

PubChem CID: 162660337

Max Phase: Preclinical

Molecular Formula: C89H118F4N12O27S

Molecular Weight: 1896.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O)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)c4cccc(F)c4)[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(F)(F)F)c2ccccc2)cc1

Standard InChI:  InChI=1S/C89H118F4N12O27S/c1-15-45(4)67(103-64(111)40-97-75(116)56(32-34-133-14)101-78(119)58-25-20-33-105(58)65(112)41-95-48(7)106)79(120)98-47(6)74(115)96-39-63(110)100-55(30-31-62(94)109)76(117)102-57(35-44(2)3)77(118)99-54-28-26-50(27-29-54)42-126-83(124)129-70(68(51-21-17-16-18-22-51)104-82(123)132-85(11,12)89(91,92)93)81(122)128-59-38-88(125)73(130-80(121)52-23-19-24-53(90)36-52)71-86(13,72(114)69(113)66(46(59)5)84(88,9)10)60(108)37-61-87(71,43-127-61)131-49(8)107/h16-19,21-24,26-29,36,44-45,47,55-61,67-71,73,108,113,125H,15,20,25,30-35,37-43H2,1-14H3,(H2,94,109)(H,95,106)(H,96,115)(H,97,116)(H,98,120)(H,99,118)(H,100,110)(H,101,119)(H,102,117)(H,103,111)(H,104,123)/t45-,47-,55-,56-,57-,58-,59-,60-,61+,67-,68-,69+,70+,71-,73-,86+,87-,88+/m0/s1

Standard InChI Key:  FBSADJLMCYIRPI-KMIKZZFTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4762468

   ---

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: 1896.04

Molecular Weight (Monoisotopic): 1894.7886

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