ID: ALA3219249
PubChem CID: 90666245
Max Phase: Preclinical
Molecular Formula: C140H206ClN31O32S
Molecular Weight: 2866.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)OC[C@H](OC(=O)CCCCCN(CCCNC(=N)N)CCCNC(=N)N)[C@@H](OC(=O)CCCCCN(CCCNC(=N)N)CCCNC(=N)N)[C@H](OC(=O)CCCCCN(CCCNC(=N)N)CCCNC(=N)N)[C@@H](COC(=O)CCCCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)OC(=O)CCCCCN(CCCNC(=N)N)CCCNC(=N)N)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.Cl
Standard InChI: InChI=1S/C140H205N31O32S.ClH/c1-87-102(83-140(190)123(202-126(188)92-43-19-9-20-44-92)121-138(6,105(176)82-106-139(121,86-193-106)203-89(3)173)122(184)119(194-88(2)172)115(87)137(140,4)5)198-127(189)120(116(90-39-15-7-16-40-90)167-124(185)91-41-17-8-18-42-91)201-113(183)57-56-108(178)192-85-104(197-110(180)47-23-12-28-68-169(73-33-61-159-130(145)146)74-34-62-160-131(147)148)118(200-112(182)49-25-14-30-70-171(77-37-65-163-134(153)154)78-38-66-164-135(155)156)117(199-111(181)48-24-13-29-69-170(75-35-63-161-132(149)150)76-36-64-162-133(151)152)103(196-109(179)46-22-11-27-67-168(71-31-59-157-128(141)142)72-32-60-158-129(143)144)84-191-107(177)45-21-10-26-58-165-136(204)166-93-50-53-96(99(79-93)125(186)187)114-97-54-51-94(174)80-100(97)195-101-81-95(175)52-55-98(101)114;/h7-9,15-20,39-44,50-55,79-81,102-106,116-121,123,174,176,190H,10-14,21-38,45-49,56-78,82-86H2,1-6H3,(H,167,185)(H,186,187)(H4,141,142,157)(H4,143,144,158)(H4,145,146,159)(H4,147,148,160)(H4,149,150,161)(H4,151,152,162)(H4,153,154,163)(H4,155,156,164)(H2,165,166,204);1H/t102-,103+,104-,105-,106+,116-,117+,118+,119+,120+,121-,123-,138+,139-,140+;/m0./s1
Standard InChI Key: RUNJFCJWMWDTCF-IAZQJTMSSA-N
Molfile:
RDKit 2D
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 2866.43 | Molecular Weight (Monoisotopic): 2864.5088 | 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: ┄ |
| 1. Jin J, Lee WS, Joo KM, Maiti KK, Biswas G, Kim W, Kim K, Lee SJ, Kim K, Nam D, Chung S. (2011) Preparation of blood-brain barrier-permeable paclitaxel-carrier conjugate and its chemotherapeutic activity in the mouse glioblastoma model, 2 (4): [10.1039/C0MD00235F] |
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