NA

ID: ALA4756701

PubChem CID: 162655669

Max Phase: Preclinical

Molecular Formula: C103H132N12O28

Molecular Weight: 1986.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)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/C103H132N12O28/c1-16-56(6)81(113-78(120)49-106-89(125)70(44-54(2)3)112-92(128)72-36-27-43-115(72)79(121)50-107-96(132)136-52-68-66-34-25-23-32-64(66)65-33-24-26-35-67(65)68)93(129)108-58(8)88(124)105-48-77(119)110-69(41-42-76(104)118)90(126)111-71(45-55(4)5)91(127)109-63-39-37-60(38-40-63)51-137-98(134)140-84(82(61-28-19-17-20-29-61)114-97(133)143-99(10,11)12)95(131)139-73-47-103(135)87(141-94(130)62-30-21-18-22-31-62)85-101(15,86(123)83(122)80(57(73)7)100(103,13)14)74(117)46-75-102(85,53-138-75)142-59(9)116/h17-26,28-35,37-40,54-56,58,68-75,81-85,87,117,122,135H,16,27,36,41-53H2,1-15H3,(H2,104,118)(H,105,124)(H,106,125)(H,107,132)(H,108,129)(H,109,127)(H,110,119)(H,111,126)(H,112,128)(H,113,120)(H,114,133)/t56-,58-,69-,70-,71-,72-,73-,74-,75+,81-,82-,83+,84+,85-,87-,101+,102-,103+/m0/s1

Standard InChI Key:  MLWDQBWRIKAGLS-NELDCZMWSA-N

Molfile:  

 
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136137  2  0
137138  1  0
138139  2  0
139134  1  0
140141  2  0
141142  1  0
142143  2  0
143144  1  0
144145  2  0
145140  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4756701

   ---

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: 1986.25

Molecular Weight (Monoisotopic): 1984.9274

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