NA

ID: ALA4228614

Chembl Id: CHEMBL4228614

PubChem CID: 145967963

Max Phase: Preclinical

Molecular Formula: C131H155N29O21

Molecular Weight: 2471.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CCCCCOc1c(/N=N/c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc2c3c1CCCN3CCC2)C(=O)NCC(=O)NCC(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C131H155N29O21/c1-9-77(4)117(153-124(171)99(42-27-62-137-130(132)133)148-110(164)73-140-122(169)85-47-45-84(46-48-85)116-96-59-57-94(146-96)114(82-35-19-12-20-36-82)92-55-53-90(144-92)113(81-33-17-11-18-34-81)91-54-56-93(145-91)115(83-37-21-13-22-38-83)95-58-60-97(116)147-95)128(175)142-74-111(165)149-105(68-80-31-15-10-16-32-80)127(174)152-104(67-76(2)3)126(173)151-100(43-28-63-138-131(134)135)125(172)154-118(79(6)161)129(176)143-78(5)121(168)150-98(123(170)141-72-109(163)139-75-112(166)167)41-24-25-61-136-108(162)44-23-14-26-66-181-120-89-40-30-65-159-64-29-39-86(119(89)159)69-103(120)158-157-102-71-106(179-7)101(70-107(102)180-8)156-155-87-49-51-88(52-50-87)160(177)178/h10-13,15-22,31-38,45-60,69-71,76-79,98-100,104-105,117-118,144,147,161H,9,14,23-30,39-44,61-68,72-75H2,1-8H3,(H,136,162)(H,139,163)(H,140,169)(H,141,170)(H,142,175)(H,143,176)(H,148,164)(H,149,165)(H,150,168)(H,151,173)(H,152,174)(H,153,171)(H,154,172)(H,166,167)(H4,132,133,137)(H4,134,135,138)/b113-90-,113-91-,114-92-,114-94-,115-93-,115-95-,116-96-,116-97-,156-155+,158-157+/t77-,78-,79+,98-,99-,100-,104-,105-,117-,118-/m0/s1

Standard InChI Key:  BKVUHBYOVHRXFD-OFHZKPQBSA-N

Alternative Forms

1. Parent:

   

   ALA4228614

   ---

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: 2471.86

Molecular Weight (Monoisotopic): 2470.1952

AlogP: ┄

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HBA: ┄

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

References

1. Stallivieri A, Colombeau L, Devy J, Etique N, Chaintreuil C, Myrzakhmetov B, Achard M, Baros F, Arnoux P, Vanderesse R, Frochot C..  (2018)  New photodynamic molecular beacons (PMB) as potential cancer-targeted agents in PDT.,  26  (3): [PMID:29338907] [10.1016/j.bmc.2017.12.034]

Source

Source(1):

• Scientific Literature