ID: ALA4228641

Max Phase: Preclinical

Molecular Formula: C86H127N25O20

Molecular Weight: 1831.12

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)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/C86H127N25O20/c1-9-50(4)73(104-79(121)59(99-69(114)45-87)27-18-35-93-85(88)89)83(125)97-47-71(116)100-65(41-53-22-12-10-13-23-53)82(124)103-64(40-49(2)3)81(123)102-60(28-19-36-94-86(90)91)80(122)105-74(52(6)112)84(126)98-51(5)77(119)101-58(78(120)96-46-70(115)95-48-72(117)118)26-15-16-34-92-68(113)29-14-11-17-39-131-76-57-25-21-38-110-37-20-24-54(75(57)110)42-63(76)109-108-62-44-66(129-7)61(43-67(62)130-8)107-106-55-30-32-56(33-31-55)111(127)128/h10,12-13,22-23,30-33,42-44,49-52,58-60,64-65,73-74,112H,9,11,14-21,24-29,34-41,45-48,87H2,1-8H3,(H,92,113)(H,95,115)(H,96,120)(H,97,125)(H,98,126)(H,99,114)(H,100,116)(H,101,119)(H,102,123)(H,103,124)(H,104,121)(H,105,122)(H,117,118)(H4,88,89,93)(H4,90,91,94)/b107-106+,109-108+/t50-,51-,52+,58-,59-,60-,64-,65-,73-,74-/m0/s1

Standard InChI Key:  NOAMFCTWVNNWED-DTODRASXSA-N

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

Properties

Molecular Weight: 1831.12

Molecular Weight (Monoisotopic): 1829.9689

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. 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