NA

ID: ALA4800124

PubChem CID: 162677448

Max Phase: Preclinical

Molecular Formula: C92H123F4N13O28S

Molecular Weight: 1967.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=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/C92H123F4N13O28S/c1-15-46(4)69(107-66(115)41-100-77(120)56(30-32-64(97)113)105-81(124)60-25-20-35-109(60)67(116)42-99-49(7)110)82(125)101-48(6)76(119)103-58(34-36-138-14)79(122)104-57(31-33-65(98)114)78(121)106-59(37-45(2)3)80(123)102-55-28-26-51(27-29-55)43-131-86(129)134-72(70(52-21-17-16-18-22-52)108-85(128)137-88(11,12)92(94,95)96)84(127)133-61-40-91(130)75(135-83(126)53-23-19-24-54(93)38-53)73-89(13,74(118)71(117)68(47(61)5)87(91,9)10)62(112)39-63-90(73,44-132-63)136-50(8)111/h16-19,21-24,26-29,38,45-46,48,56-63,69-73,75,112,117,130H,15,20,25,30-37,39-44H2,1-14H3,(H2,97,113)(H2,98,114)(H,99,110)(H,100,120)(H,101,125)(H,102,123)(H,103,119)(H,104,122)(H,105,124)(H,106,121)(H,107,115)(H,108,128)/t46-,48-,56-,57-,58-,59-,60-,61-,62-,63+,69-,70-,71+,72+,73-,75-,89+,90-,91+/m0/s1

Standard InChI Key:  XPMLYDKIYCXSOI-ZWIJOGSHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4800124

   ---

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: 1967.12

Molecular Weight (Monoisotopic): 1965.8257

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