NA

ID: ALA4790975

PubChem CID: 162671052

Max Phase: Preclinical

Molecular Formula: C90H123N13O28

Molecular Weight: 1835.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)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)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/C90H123N13O28/c1-16-46(4)68(101-76(114)49(7)95-77(115)57(34-36-64(92)108)99-80(118)59-28-23-37-103(59)66(110)42-93-50(8)104)81(119)96-48(6)75(113)94-41-65(109)98-56(33-35-63(91)107)78(116)100-58(38-45(2)3)79(117)97-55-31-29-52(30-32-55)43-125-85(123)128-71(69(53-24-19-17-20-25-53)102-84(122)131-86(10,11)12)83(121)127-60-40-90(124)74(129-82(120)54-26-21-18-22-27-54)72-88(15,73(112)70(111)67(47(60)5)87(90,13)14)61(106)39-62-89(72,44-126-62)130-51(9)105/h17-22,24-27,29-32,45-46,48-49,56-62,68-72,74,106,111,124H,16,23,28,33-44H2,1-15H3,(H2,91,107)(H2,92,108)(H,93,104)(H,94,113)(H,95,115)(H,96,119)(H,97,117)(H,98,109)(H,99,118)(H,100,116)(H,101,114)(H,102,122)/t46-,48-,49-,56-,57-,58-,59-,60-,61-,62+,68-,69-,70+,71+,72-,74-,88+,89-,90+/m0/s1

Standard InChI Key:  TUMVLFPZCSBGKE-CWWLNQNJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4790975

   ---

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: 1835.04

Molecular Weight (Monoisotopic): 1833.8601

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