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ID: ALA342861
Max Phase: Preclinical
Molecular Formula: C29H32N4O7
Molecular Weight: 548.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1C(=O)N3)N=C[C@@H]1CCCN1C2=O
Standard InChI: InChI=1S/C29H32N4O7/c1-37-23-12-18-20(30-16-17-6-3-8-32(17)28(18)35)14-25(23)39-10-5-11-40-26-15-21-19(13-24(26)38-2)29(36)33-9-4-7-22(33)27(34)31-21/h12-17,22H,3-11H2,1-2H3,(H,31,34)/t17-,22-/m0/s1
Standard InChI Key: VKDJCDSWBKPZPK-JTSKRJEESA-N
Associated Targets(Human)
Tumor Cell line 551 Activities
Panel leukemia (Carcinoma cell lines) 209 Activities
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Homo sapiens 32628 Activities
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Colon carcinoma cell 76 Activities
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CNS carcinoma cell 76 Activities
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Melanoma cell 242 Activities
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Ovarian carcinoma cell 138 Activities
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Renal cancer cell line 72 Activities
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Prostatic carcinoma cell 85 Activities
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Breast carcinoma cell 217 Activities
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SN12C 47755 Activities
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MDA-N 28205 Activities
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NCI-H23 49055 Activities
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UO-31 46270 Activities
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ACHN 49357 Activities
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HL-60 67320 Activities
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DU-145 51482 Activities
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Malme-3M 44254 Activities
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SK-MEL-5 47095 Activities
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K562 73714 Activities
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OVCAR-3 48710 Activities
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A498 42825 Activities
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HOP-62 47048 Activities
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MOLT-4 49676 Activities
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NCI/ADR-RES 33767 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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SNB-19 46794 Activities
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SR 39847 Activities
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MDA-MB-231 73002 Activities
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TK-10 45540 Activities
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SW-620 52400 Activities
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NCI-H522 44358 Activities
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M14 47487 Activities
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KM12 47707 Activities
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RPMI-8226 44974 Activities
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NCI-H322M 45589 Activities
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OVCAR-4 44535 Activities
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LOX IMVI 44321 Activities
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BT-549 31254 Activities
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SK-MEL-2 46422 Activities
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A549 127892 Activities
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SNB-75 44215 Activities
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HCC 2998 41480 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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SF-268 49410 Activities
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MCF7 126967 Activities
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EKVX 44102 Activities
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PC-3 62116 Activities
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T47D 39041 Activities
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NCI-H460 60772 Activities
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UACC-62 47335 Activities
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MDA-MB-435 38290 Activities
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CAKI-1 44928 Activities
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IGROV-1 47897 Activities
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SF-295 48000 Activities
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Hs-578T 29457 Activities
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786-0 47912 Activities
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UACC-257 46019 Activities
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NCI-H226 44470 Activities
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HT-29 80576 Activities
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SK-MEL-28 48833 Activities
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COLO 205 50209 Activities
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RXF 393 41971 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 548.60 | Molecular Weight (Monoisotopic): 548.2271 | AlogP: 3.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 119.00 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.44 | CX Basic pKa: 4.06 | CX LogP: 2.13 | CX LogD: 2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.50 | Np Likeness Score: 0.14 |
References
| 1. Kamal A, Ramesh G, Laxman N, Ramulu P, Srinivas O, Neelima K, Kondapi AK, Sreenu VB, Nagarajaram HA.. (2002) Design, synthesis, and evaluation of new noncross-linking pyrrolobenzodiazepine dimers with efficient DNA binding ability and potent antitumor activity., 45 (21): [PMID:12361394] [10.1021/jm020124h] |
| 2. PubChem BioAssay data set, |
Source
Source(2):