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ID: ALA3763463
Max Phase: Preclinical
Molecular Formula: C38H52F2N6O8
Molecular Weight: 758.86
Molecule Type: Small molecule
Associated Items:
ID: ALA3763463
Max Phase: Preclinical
Molecular Formula: C38H52F2N6O8
Molecular Weight: 758.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
Standard InChI: InChI=1S/C38H52F2N6O8/c1-6-8-9-10-13-32(47)41-28(18-24-16-25(39)19-26(40)17-24)34(49)43-29-21-54-38(53)31-15-22(3)20-46(31)35(50)27(7-2)42-33(48)23(4)44(5)37(52)30-12-11-14-45(30)36(29)51/h10,13,16-17,19,22-23,27-31H,6-9,11-12,14-15,18,20-21H2,1-5H3,(H,41,47)(H,42,48)(H,43,49)/b13-10+/t22-,23+,27+,28+,29+,30+,31+/m1/s1
Standard InChI Key: SSWCDUYOSZLAKZ-RVZVCMKFSA-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: 758.86 | Molecular Weight (Monoisotopic): 758.3815 | AlogP: 1.75 | #Rotatable Bonds: 10 |
Polar Surface Area: 174.53 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 11.09 | CX Basic pKa: | CX LogP: 2.25 | CX LogD: 2.25 |
Aromatic Rings: 1 | Heavy Atoms: 54 | QED Weighted: 0.18 | Np Likeness Score: 0.59 |
1. Goodreid JD, Janetzko J, Santa Maria JP, Wong KS, Leung E, Eger BT, Bryson S, Pai EF, Gray-Owen SD, Walker S, Houry WA, Batey RA.. (2016) Development and Characterization of Potent Cyclic Acyldepsipeptide Analogues with Increased Antimicrobial Activity., 59 (2): [PMID:26818454] [10.1021/acs.jmedchem.5b01451] |
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