ID: ALA4793670
PubChem CID: 162672980
Max Phase: Preclinical
Molecular Formula: C43H46IN5O5
Molecular Weight: 839.78
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCc1cccc(I)c1)[C@@H](CCC(=O)OC)[C@@H]3C
Standard InChI: InChI=1S/C43H46IN5O5/c1-9-28-22(3)32-18-34-24(5)30(14-15-38(50)53-7)41(48-34)31(17-39(51)54-8)42-40(43(52)45-21-26-12-11-13-27(44)16-26)25(6)35(49-42)20-37-29(10-2)23(4)33(47-37)19-36(28)46-32/h9,11-13,16,18-20,24,30,46,49H,1,10,14-15,17,21H2,2-8H3,(H,45,52)/b32-18-,33-19-,34-18-,35-20-,36-19-,37-20-,41-31-,42-31-/t24-,30-/m0/s1
Standard InChI Key: BOTOBIOXEQHMHG-WBOFXQQVSA-N
Molfile:
RDKit 2D
54 59 0 0 0 0 0 0 0 0999 V2000
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6.1919 -4.7216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0548 -5.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7816 -5.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3620 -5.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3228 -5.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5602 -5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3503 -4.8099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5344 -4.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2386 -5.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8718 -6.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4703 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4190 -2.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1111 -2.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.9138 -2.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.9366 -3.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0891 -4.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0989 -7.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0547 -8.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3260 -8.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7393 -8.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6952 -9.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3599 -6.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6715 -7.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7739 -6.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4886 -7.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0676 -7.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1891 -6.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9038 -7.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9140 -7.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6279 -8.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3293 -7.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3123 -6.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5979 -6.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6418 -9.0435 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
4.7086 -7.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2552 -6.4343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4342 -8.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5749 -1.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2157 -0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 1 2 0
3 6 1 0
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7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 7 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 12 1 0
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17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 2 0
22 18 1 0
12 23 2 0
23 9 1 0
20 24 2 0
24 1 1 0
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16 26 1 0
22 27 1 0
21 28 1 0
28 29 1 0
10 30 1 6
11 31 1 1
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
6 37 1 0
4 39 1 0
37 38 1 0
39 40 1 0
39 41 2 0
40 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
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46 47 1 0
47 48 2 0
48 43 1 0
45 49 1 0
38 50 1 0
38 51 2 0
50 52 1 0
15 53 1 0
53 54 2 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: 839.78 | Molecular Weight (Monoisotopic): 839.2544 | AlogP: 9.01 | #Rotatable Bonds: 10 |
| Polar Surface Area: 139.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.00 | CX Basic pKa: 5.00 | CX LogP: 9.39 | CX LogD: 9.39 |
| Aromatic Rings: 4 | Heavy Atoms: 54 | QED Weighted: 0.11 | Np Likeness Score: 0.34 |
| 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):