Pyro-TSGPNQEQK(BHQ3)

ID: ALA554269

Chembl Id: CHEMBL554269

PubChem CID: 45266496

Max Phase: Preclinical

Molecular Formula: C107H131F3N24O22

Molecular Weight: 2049.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNOC(=O)CCCN(C)c1ccc(/N=N/c2cccc4nc5ccc(N(CC)CC)cc5[n+](-c5ccccc5)c24)cc1)C(N)=O)[C@@H](C)O)[C@@H]3C.O=C([O-])C(F)(F)F

Standard InChI:  InChI=1S/C105H130N24O20.C2HF3O2/c1-11-64-55(5)75-49-77-57(7)66(95(115-77)67-48-85(132)93-58(8)78(116-96(67)93)51-80-65(12-2)56(6)76(114-80)50-79(64)113-75)35-42-89(136)123-94(59(9)131)105(148)122-82(54-130)99(142)110-53-90(137)128-46-21-28-83(128)104(147)121-81(52-88(108)135)103(146)120-73(38-41-87(107)134)101(144)119-74(39-43-91(138)139)102(145)118-72(37-40-86(106)133)100(143)117-71(98(109)141)25-18-19-44-111-149-92(140)29-22-45-126(10)61-32-30-60(31-33-61)124-125-70-27-20-26-69-97(70)129(62-23-16-15-17-24-62)84-47-63(127(13-3)14-4)34-36-68(84)112-69;3-2(4,5)1(6)7/h11,15-17,20,23-24,26-27,30-34,36,47,49-51,57,59,66,71-74,81-83,94,111-112,130-131H,1,12-14,18-19,21-22,25,28-29,35,37-46,48,52-54H2,2-10H3,(H17,106,107,108,109,110,117,118,119,120,121,122,123,133,134,135,136,138,139,141,142,143,144,145,146,147,148);(H,6,7)/b75-49-,76-50-,77-49-,78-51-,79-50-,80-51-,95-67-,125-124+;/t57-,59+,66-,71-,72-,73-,74-,81-,82-,83-,94-;/m0./s1

Standard InChI Key:  OBHHLEXVYGNCHI-INFYBVPRSA-N

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: 2049.35

Molecular Weight (Monoisotopic): 2047.9966

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. Lo PC, Chen J, Stefflova K, Warren MS, Navab R, Bandarchi B, Mullins S, Tsao M, Cheng JD, Zheng G..  (2009)  Photodynamic molecular beacon triggered by fibroblast activation protein on cancer-associated fibroblasts for diagnosis and treatment of epithelial cancers.,  52  (2): [PMID:19093877] [10.1021/jm801052f]

Source

Source(1):

• Scientific Literature