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ID: ALA4159803
Max Phase: Preclinical
Molecular Formula: C28H43N5O7
Molecular Weight: 561.68
Molecule Type: Small molecule
Associated Items:
ID: ALA4159803
Max Phase: Preclinical
Molecular Formula: C28H43N5O7
Molecular Weight: 561.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O
Standard InChI: InChI=1S/C28H43N5O7/c1-5-17(4)23(27(38)39)33-28(40)31-20-8-6-7-15-29-24(35)21(14-11-18-9-12-19(34)13-10-18)30-26(37)22(16(2)3)32-25(20)36/h9-10,12-13,16-17,20-23,34H,5-8,11,14-15H2,1-4H3,(H,29,35)(H,30,37)(H,32,36)(H,38,39)(H2,31,33,40)/t17-,20-,21+,22+,23+/m1/s1
Standard InChI Key: VYCMKIJKBUVUBL-KJWUJUMESA-N
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Natural Product: Yes | 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: 561.68 | Molecular Weight (Monoisotopic): 561.3162 | AlogP: 1.42 | #Rotatable Bonds: 9 |
Polar Surface Area: 185.96 | Molecular Species: ACID | HBA: 6 | HBD: 7 |
#RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 3.88 | CX Basic pKa: | CX LogP: 2.03 | CX LogD: -1.20 |
Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: 0.51 |
1. Sanz M, Salinas RK, Pinto E.. (2017) Namalides B and C and Spumigins K-N from the Cultured Freshwater Cyanobacterium Sphaerospermopsis torques-reginae., 80 (9): [PMID:28876933] [10.1021/acs.jnatprod.7b00370] |
Source(1):