ID: ALA507048
PubChem CID: 44585614
Max Phase: Preclinical
Molecular Formula: C45H85N13O10
Molecular Weight: 968.26
Molecule Type: Protein
Associated Items:
Synonyms: Colimycin | CHEMBL507048|W-1929
Canonical SMILES: CCC(C)CCCCC(=O)NCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC1=O
Standard InChI: InChI=1S/C45H85N13O10/c1-8-27(6)11-9-10-12-36(60)50-22-17-33-42(65)58-37(28(7)59)45(68)55-32(16-21-49)39(62)51-29(13-18-46)38(61)52-30(14-19-47)40(63)56-34(23-25(2)3)43(66)53-31(15-20-48)41(64)57-35(24-26(4)5)44(67)54-33/h25-35,37,59H,8-24,46-49H2,1-7H3,(H,50,60)(H,51,62)(H,52,61)(H,53,66)(H,54,67)(H,55,68)(H,56,63)(H,57,64)(H,58,65)/t27?,28-,29+,30+,31+,32+,33+,34+,35+,37+/m1/s1
Standard InChI Key: RPABDKTXMKOGKI-OYTUFZPASA-N
Molfile:
RDKit 2D
69 69 0 0 0 0 0 0 0 0999 V2000
13.8741 -13.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2856 -13.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4987 -14.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2943 -14.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9164 -15.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1276 -15.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9252 -16.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1405 -16.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9340 -17.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5184 -16.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7057 -18.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9210 -19.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3366 -19.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8405 -20.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5567 -19.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2628 -21.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1531 -22.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9465 -22.9508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3366 -24.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6797 -24.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0939 -25.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0967 -25.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2803 -24.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0712 -25.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8694 -24.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3655 -23.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6493 -23.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9432 -21.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0530 -21.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2533 -20.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8694 -19.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5262 -19.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1121 -18.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0967 -18.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9173 -18.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1348 -18.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0967 -17.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3889 -17.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6725 -17.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3889 -16.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2849 -19.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4941 -18.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1170 -21.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7028 -22.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8807 -22.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1170 -23.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2849 -24.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4852 -24.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0967 -25.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3889 -26.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9210 -24.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7057 -25.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0889 -21.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5032 -21.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5032 -22.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5819 -21.1623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3459 -17.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9569 -21.1591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6565 -23.4006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8626 -24.7784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6389 -24.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2635 -22.6855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5614 -20.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3477 -19.1113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5802 -19.3600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2369 -17.4648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1092 -25.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5993 -27.0913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2880 -26.1212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13 12 1 1
13 14 1 0
14 15 2 0
16 17 1 0
17 18 2 0
19 20 1 0
20 21 2 0
22 23 1 0
23 24 2 0
25 26 1 0
26 27 2 0
28 29 1 0
29 30 2 0
31 32 1 0
32 33 2 0
34 35 1 0
35 36 2 0
34 37 1 1
37 38 1 0
38 39 1 0
38 40 1 0
31 41 1 1
41 42 1 0
28 43 1 1
43 44 1 0
44 45 1 0
44 46 1 0
25 47 1 1
47 48 1 0
22 49 1 1
49 50 1 0
19 51 1 1
51 52 1 0
16 53 1 0
53 54 1 0
53 55 1 1
16 56 1 6
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
11 12 1 0
17 59 1 0
59 19 1 0
29 63 1 0
63 31 1 0
32 64 1 0
64 34 1 0
20 60 1 0
60 22 1 0
35 65 1 0
13 65 1 0
14 58 1 0
58 16 1 0
42 66 1 0
23 61 1 0
61 25 1 0
48 67 1 0
9 57 1 0
57 11 1 0
50 68 1 0
26 62 1 0
62 28 1 0
52 69 1 0
M END
| 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: Protein | 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: 968.26 | Molecular Weight (Monoisotopic): 967.6542 | AlogP: -3.14 | #Rotatable Bonds: 22 |
| Polar Surface Area: 386.21 | Molecular Species: BASE | HBA: 14 | HBD: 14 |
| #RO5 Violations: 3 | HBA (Lipinski): 23 | HBD (Lipinski): 18 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 10.15 | CX LogP: -4.85 | CX LogD: -13.23 |
| Aromatic Rings: ┄ | Heavy Atoms: 68 | QED Weighted: 0.05 | Np Likeness Score: 0.55 |
| 1. Daikos GL, Kosmidis C, Tassios PT, Petrikkos G, Vasilakopoulou A, Psychogiou M, Stefanou I, Avlami A, Katsilambros N.. (2007) Enterobacteriaceae bloodstream infections: presence of integrons, risk factors, and outcome., 51 (7): [PMID:17452479] [10.1128/aac.00044-07] |
Source(1):