[8-[[(1R)-2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-carbamoyl-pentyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]pentyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-1-methyl-2-oxoethyl]carbamoyl]-3-methylbutyl]carbamoyl]pentyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-8-oxooctyl] 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxo-xanthen-9-yl)benzoate

ID: ALA4453230

Chembl Id: CHEMBL4453230

PubChem CID: 155522798

Max Phase: Preclinical

Molecular Formula: C103H160Cl4I4N22O21S

Molecular Weight: 2724.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CCCCCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C103H160Cl4I4N22O21S/c1-51(2)44-69(98(147)119-55(9)89(138)124-63(88(118)137)30-17-23-37-112)130-94(143)65(32-19-25-39-114)126-91(140)57(11)121-100(149)71(46-53(5)6)132-96(145)67(34-21-27-41-116)128-93(142)64(31-18-24-38-113)125-90(139)56(10)120-99(148)70(45-52(3)4)131-95(144)66(33-20-26-40-115)127-92(141)58(12)122-101(150)72(47-54(7)8)133-97(146)68(35-22-28-42-117)129-102(151)73(50-155)123-74(134)36-16-14-13-15-29-43-153-103(152)77-76(78(104)80(106)81(107)79(77)105)75-59-48-61(108)84(135)82(110)86(59)154-87-60(75)49-62(109)85(136)83(87)111/h48-49,51-58,63-73,135,155H,13-47,50,112-117H2,1-12H3,(H2,118,137)(H,119,147)(H,120,148)(H,121,149)(H,122,150)(H,123,134)(H,124,138)(H,125,139)(H,126,140)(H,127,141)(H,128,142)(H,129,151)(H,130,143)(H,131,144)(H,132,145)(H,133,146)/t55-,56-,57-,58-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1

Standard InChI Key:  GOBXXBQVGHJDFN-PHXIWYDLSA-N

Alternative Forms

1. Parent:

   

   ALA4453230

   ---

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: 2724.04

Molecular Weight (Monoisotopic): 2720.6782

AlogP: ┄

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HBA: ┄

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

References

1. Dhillon SK, Porter SL, Rizk N, Sheng Y, McKaig T, Burnett K, White B, Nesbitt H, Matin RN, McHale AP, Callan B, Callan JF..  (2020)  Rose Bengal-Amphiphilic Peptide Conjugate for Enhanced Photodynamic Therapy of Malignant Melanoma.,  63  (3): [PMID:31940202] [10.1021/acs.jmedchem.9b01802]

Source

Source(1):

• Scientific Literature