ID: ALA174862
PubChem CID: 44386383
Max Phase: Preclinical
Molecular Formula: C49H60N8O12
Molecular Weight: 953.06
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O
Standard InChI: InChI=1S/C49H60N8O12/c1-28(68-43-41(52-29(2)59)49(69-38(26-58)42(43)62)67-27-30-12-5-3-6-13-30)47(65)56-23-11-16-37(56)46(64)55-36(44(50)63)20-21-39(60)51-22-10-4-7-17-40(61)53-32-18-19-35-31(24-32)25-57-45(54-35)33-14-8-9-15-34(33)48(57)66/h3,5-6,8-9,12-15,18-19,24,28,36-38,41-43,49,58,62H,4,7,10-11,16-17,20-23,25-27H2,1-2H3,(H2,50,63)(H,51,60)(H,52,59)(H,53,61)(H,55,64)/t28?,36-,37+,38?,41?,42?,43?,49?/m0/s1
Standard InChI Key: REVGIQDZGGALGG-SEWAZOQPSA-N
Molfile:
RDKit 2D
69 75 0 0 1 0 0 0 0 0999 V2000
-4.7333 -5.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3750 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5458 -5.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5708 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0042 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6375 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2417 0.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6750 -6.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5625 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0292 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2708 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1125 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4125 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9667 2.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2042 2.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4375 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3792 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2917 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0833 -5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1542 -1.5417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8500 1.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6167 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9292 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6375 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2625 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9250 -4.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7750 1.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6333 -3.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7167 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9708 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4792 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8042 -0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1500 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 -3.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2583 -5.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6292 1.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5250 -4.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4167 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8167 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4042 -3.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1292 3.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4375 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1917 -1.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5292 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5667 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7958 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2875 3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1500 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8542 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6417 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7792 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9917 3.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0625 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8250 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2958 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4750 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5750 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1917 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5167 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8542 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0417 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9792 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3375 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4042 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7917 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2042 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 1 1 0
5 16 1 0
6 5 1 0
7 18 1 0
8 7 1 0
9 2 1 0
10 6 1 0
11 4 1 0
12 1 1 0
13 21 1 0
14 5 1 0
15 19 1 0
16 23 1 0
17 12 1 0
18 13 1 1
19 14 1 0
20 17 1 0
25 21 1 6
22 6 1 0
23 8 1 0
24 25 1 0
25 41 1 0
26 22 1 0
27 4 2 0
28 10 1 0
29 30 1 0
30 35 1 0
31 45 1 0
32 17 2 0
33 8 2 0
34 13 2 0
35 32 1 0
36 24 2 0
37 20 2 0
38 26 2 0
39 29 2 0
40 31 2 0
41 46 1 0
42 24 1 0
43 14 1 0
44 7 1 0
45 59 1 0
46 31 1 0
47 28 1 0
48 35 2 0
49 19 1 0
50 9 1 0
51 11 1 0
18 52 1 0
53 47 1 0
54 49 1 0
55 52 1 0
56 23 1 0
57 29 1 0
58 26 1 0
59 63 1 0
60 53 1 0
61 53 2 0
62 57 1 0
63 64 1 0
64 62 1 0
65 50 2 0
66 51 2 0
67 61 1 0
68 60 2 0
69 67 2 0
11 9 2 0
3 20 1 0
65 66 1 0
48 37 1 0
44 55 1 0
10 15 1 0
68 69 1 0
M END| 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: 953.06 | Molecular Weight (Monoisotopic): 952.4331 | AlogP: 1.66 | #Rotatable Bonds: 21 |
| Polar Surface Area: 280.62 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.93 | CX Basic pKa: 4.02 | CX LogP: 0.38 | CX LogD: 0.38 |
| Aromatic Rings: 3 | Heavy Atoms: 69 | QED Weighted: 0.08 | Np Likeness Score: -0.05 |
| 1. Dzierzbicka K, Trzonkowski P, Sewerynek P, Myśliwski A.. (2003) Synthesis and cytotoxic activity of conjugates of muramyl and normuramyl dipeptides with batracylin derivatives., 46 (6): [PMID:12620074] [10.1021/jm021067v] |
Source(1):