ID: ALA4796809
PubChem CID: 162674837
Max Phase: Preclinical
Molecular Formula: C46H54IN5O3
Molecular Weight: 851.87
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCc1cccc(I)c1)[C@@H]3C
Standard InChI: InChI=1S/C46H54IN5O3/c1-8-10-11-12-18-55-29(7)43-27(5)37-21-36-26(4)33(16-17-42(54)48-24-30-14-13-15-31(47)19-30)45(51-36)34-20-41(53)44-28(6)38(52-46(34)44)22-39-32(9-2)25(3)35(49-39)23-40(43)50-37/h13-15,19,21-23,26,29,33,50,52H,8-12,16-18,20,24H2,1-7H3,(H,48,54)/b35-23-,36-21-,37-21-,38-22-,39-22-,40-23-,45-34-/t26-,29?,33-/m0/s1
Standard InChI Key: NDDIQPUSTCYFSQ-FEZDDJJHSA-N
Molfile:
RDKit 2D
55 61 0 0 0 0 0 0 0 0999 V2000
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6.0383 -18.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3592 -13.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 -12.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7595 -13.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4004 -12.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6345 -13.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0095 -14.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5831 -15.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4320 -18.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8111 -19.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0824 -19.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0382 -20.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7228 -21.1362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 -20.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1362 -21.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0875 -22.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7713 -22.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5010 -22.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5427 -21.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8582 -20.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7267 -23.2887 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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27 28 2 0
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30 31 1 0
30 32 1 0
31 33 1 0
33 34 1 0
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10 42 1 6
11 43 1 1
43 44 1 0
44 45 1 0
45 46 2 0
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51 55 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Unknown | 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: 851.87 | Molecular Weight (Monoisotopic): 851.3271 | AlogP: 11.26 | #Rotatable Bonds: 13 |
| Polar Surface Area: 112.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.31 | CX Basic pKa: 5.00 | CX LogP: 10.99 | CX LogD: 10.99 |
| Aromatic Rings: 4 | Heavy Atoms: 55 | QED Weighted: 0.09 | Np Likeness Score: 0.38 |
| 1. Cheruku RR,Cacaccio J,Durrani FA,Tabaczynski WA,Watson R,Siters K,Missert JR,Tracy EC,Dukh M,Guru K,Koya RC,Kalinski P,Baumann H,Pandey RK. (2021) Synthesis, Tumor Specificity, and Photosensitizing Efficacy of Erlotinib-Conjugated Chlorins and Bacteriochlorins: Identification of a Highly Effective Candidate for Photodynamic Therapy of Cancer., 64 (1.0): [PMID:33400524] [10.1021/acs.jmedchem.0c01735] |
Source(1):