3-[18-[3-[[(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-carbamoylpentyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methylbutyl]carbamoyl]pentyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methylbutyl]carbamoyl]pentyl]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]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-3-oxo-propyl]-3,7,12,17-tetramethyl-8,13-divinyl-22,23-dihydroporphyrin-2-yl]propanoic acid

ID: ALA4590674

Chembl Id: CHEMBL4590674

PubChem CID: 155567899

Max Phase: Preclinical

Molecular Formula: C109H176N26O18S

Molecular Weight: 2170.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O)C(CCC(=O)O)=C4C)c(C)c3C=C

Standard InChI:  InChI=1S/C109H176N26O18S/c1-19-70-62(11)80-53-81-65(14)73(40-42-94(137)138)87(123-81)56-86-72(64(13)83(124-86)55-85-71(20-2)63(12)82(122-85)54-84(70)121-80)39-41-93(136)125-92(57-154)109(153)131-79(38-26-32-48-115)104(148)135-91(52-61(9)10)108(152)120-69(18)99(143)129-77(36-24-30-46-113)102(146)133-89(50-59(5)6)106(150)118-67(16)97(141)127-75(34-22-28-44-111)100(144)130-78(37-25-31-47-114)103(147)134-90(51-60(7)8)107(151)119-68(17)98(142)128-76(35-23-29-45-112)101(145)132-88(49-58(3)4)105(149)117-66(15)96(140)126-74(95(116)139)33-21-27-43-110/h19-20,53-56,58-61,66-69,74-79,88-92,121-122,154H,1-2,21-52,57,110-115H2,3-18H3,(H2,116,139)(H,117,149)(H,118,150)(H,119,151)(H,120,152)(H,125,136)(H,126,140)(H,127,141)(H,128,142)(H,129,143)(H,130,144)(H,131,153)(H,132,145)(H,133,146)(H,134,147)(H,135,148)(H,137,138)/b80-53-,81-53-,82-54-,83-55-,84-54-,85-55-,86-56-,87-56-/t66-,67-,68-,69-,74-,75-,76-,77-,78-,79-,88-,89-,90-,91-,92-/m0/s1

Standard InChI Key:  XONXMSUIMBEXLF-DKMVRFBVSA-N

Alternative Forms

1. Parent:

   

   ALA4590674

   ---

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: 2170.84

Molecular Weight (Monoisotopic): 2169.3377

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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