1-(5-{[5-({[3'-(5-Carbamimidoyl-1H-indol-2-yl)-4'-hydroxy-[1,1'-biphenyl]-4-yl] methylcarbamoyl)-5-{7-[(5-carboxy-5-{[(1,3-dicarboxypropyl)carbamoyl]amino}entyl) carbamoyl]heptanamido}pentyl]carbamoyl}pentyl)-3,3-dimethyl-2-[(E)-2-[(3E)-3-{2-[(2E)-1,3,3-trimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl]ethenyl]-3H-indol-1-ium-5-sulfonate

ID: ALA3856123

PubChem CID: 134130685

Max Phase: Preclinical

Molecular Formula: C85H106N11O18S2+

Molecular Weight: 1633.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1/C(=C/C=C2/C=C(/C=C/C3=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)NCc4ccc(-c5ccc(O)c(-c6cc7cc(C(=N)N)ccc7[nH]6)c5)cc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21

Standard InChI:  InChI=1S/C85H105N11O18S2/c1-84(2)63-50-60(115(109,110)111)33-37-70(63)95(5)73(84)40-27-53-18-17-19-54(46-53)28-41-74-85(3,4)64-51-61(116(112,113)114)34-38-71(64)96(74)45-16-8-11-23-76(99)88-43-14-12-20-66(80(103)90-52-55-25-29-56(30-26-55)57-32-39-72(97)62(48-57)69-49-59-47-58(79(86)87)31-35-65(59)91-69)92-77(100)24-10-7-6-9-22-75(98)89-44-15-13-21-67(81(104)105)93-83(108)94-68(82(106)107)36-42-78(101)102/h25-35,37-41,46-51,66-68H,6-24,36,42-45,52H2,1-5H3,(H15-,86,87,88,89,90,91,92,93,94,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114)/p+1/t66-,67?,68-/m0/s1

Standard InChI Key:  YUTDRYLTXYOYKI-QVOXVOKWSA-O

Molfile:  

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M  CHG  1  82   1
M  END

Alternative Forms

1. Parent:

   

   ALA3856123

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1633.98

Molecular Weight (Monoisotopic): 1632.7153

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. Subedi M, Minn I, Chen J, Kim Y, Ok K, Jung YW, Pomper MG, Byun Y..  (2016)  Design, synthesis and biological evaluation of PSMA/hepsin-targeted heterobivalent ligands.,  118  [PMID:27128184] [10.1016/j.ejmech.2016.04.033]

Source

Source(1):

• Scientific Literature