NA

ID: ALA4796068

PubChem CID: 162673858

Max Phase: Preclinical

Molecular Formula: C89H122N12O27S

Molecular Weight: 1824.08

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)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/C89H122N12O27S/c1-16-47(4)68(99-65(107)42-93-76(112)57(35-37-129-15)97-79(115)59-28-23-36-101(59)66(108)43-91-50(7)102)80(116)94-49(6)75(111)92-41-64(106)96-56(33-34-63(90)105)77(113)98-58(38-46(2)3)78(114)95-55-31-29-52(30-32-55)44-122-84(120)125-71(69(53-24-19-17-20-25-53)100-83(119)128-85(9,10)11)82(118)124-60-40-89(121)74(126-81(117)54-26-21-18-22-27-54)72-87(14,73(110)70(109)67(48(60)5)86(89,12)13)61(104)39-62-88(72,45-123-62)127-51(8)103/h17-22,24-27,29-32,46-47,49,56-62,68-72,74,104,109,121H,16,23,28,33-45H2,1-15H3,(H2,90,105)(H,91,102)(H,92,111)(H,93,112)(H,94,116)(H,95,114)(H,96,106)(H,97,115)(H,98,113)(H,99,107)(H,100,119)/t47-,49-,56-,57-,58-,59-,60-,61-,62+,68-,69-,70+,71+,72-,74-,87+,88-,89+/m0/s1

Standard InChI Key:  FPXUQPXBYBJKPV-GTOSEWJJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4796068

   ---

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: 1824.08

Molecular Weight (Monoisotopic): 1822.8263

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