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ID: ALA3263745
Max Phase: Preclinical
Molecular Formula: C63H60N16O11S5
Molecular Weight: 1377.61
Molecule Type: Small molecule
Associated Items:
ID: ALA3263745
Max Phase: Preclinical
Molecular Formula: C63H60N16O11S5
Molecular Weight: 1377.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CSC(=N2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)c2nc-3oc2C)n1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O
Standard InChI: InChI=1S/C63H60N16O11S5/c1-29(51(83)67-30(2)62(88)78-19-7-11-45(78)50(65)82)66-52(84)41-25-92-57(73-41)36-18-17-35-49(68-36)40-24-91-60(72-40)44-28-95-61(76-44)46-12-8-20-79(46)63(89)39(22-33-13-15-34(80)16-14-33)71-54(86)43-27-93-58(74-43)37(21-32-9-5-4-6-10-32)69-53(85)42-26-94-59(75-42)38(23-47(64)81)70-55(87)48-31(3)90-56(35)77-48/h4-6,9-10,13-18,24-26,28,30,37-39,43,45-46,80H,1,7-8,11-12,19-23,27H2,2-3H3,(H2,64,81)(H2,65,82)(H,66,84)(H,67,83)(H,69,85)(H,70,87)(H,71,86)/t30-,37-,38-,39-,43?,45-,46-/m0/s1
Standard InChI Key: RVUMSEUCOMOYFU-UUYYCYLVSA-N
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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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 1377.61 | Molecular Weight (Monoisotopic): 1376.3231 | AlogP: | #Rotatable Bonds: |
Polar Surface Area: | Molecular Species: | HBA: | HBD: |
#RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
1. Just-Baringo X, Bruno P, Pitart C, Vila J, Albericio F, Álvarez M.. (2014) Dissecting the structure of thiopeptides: assessment of thiazoline and tail moieties of baringolin and antibacterial activity optimization., 57 (10): [PMID:24738558] [10.1021/jm500062g] |
Source(1):