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Sodium salt (4S,6S)-6-((R)-1-hydroxy-ethyl)-3-((S)-1-hydroxy-2-methyl-propyl)-4-methyl-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylate ID: ALA415710
PubChem CID: 44341514
Max Phase: Preclinical
Molecular Formula: C14H20NNaO5
Molecular Weight: 283.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)[C@H](O)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C.[Na+]
Standard InChI: InChI=1S/C14H21NO5.Na/c1-5(2)12(17)8-6(3)10-9(7(4)16)13(18)15(10)11(8)14(19)20;/h5-7,9-10,12,16-17H,1-4H3,(H,19,20);/q;+1/p-1/t6-,7+,9+,10?,12-;/m0./s1
Standard InChI Key: KVGYHGCCVFNDOI-CDSYUXIESA-M
Molfile:
RDKit 2D
22 22 0 0 0 0 0 0 0 0999 V2000
6.3875 -6.2542 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
5.1167 -3.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9000 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2917 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3792 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2917 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1167 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9000 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1542 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2042 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -3.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3375 -4.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9542 -4.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6167 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6167 -3.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1542 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9250 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9125 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2042 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4500 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3685 -2.7761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
4 2 1 0
5 3 2 0
6 7 1 0
7 2 1 0
8 7 1 0
9 3 1 0
10 5 1 0
11 4 2 0
6 12 1 0
13 9 1 0
14 9 2 0
10 15 1 0
10 16 1 6
8 17 1 1
12 18 1 1
19 12 1 0
20 15 1 0
21 15 1 0
5 8 1 0
4 6 1 0
6 22 1 1
M CHG 2 1 1 13 -1
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 283.32Molecular Weight (Monoisotopic): 283.1420AlogP: 0.20#Rotatable Bonds: 4Polar Surface Area: 98.07Molecular Species: ACIDHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.96CX Basic pKa: ┄CX LogP: -0.36CX LogD: -3.54Aromatic Rings: ┄Heavy Atoms: 20QED Weighted: 0.64Np Likeness Score: 0.98
References 1. Kwak HJ, Pyun DK, Kim JH, Kim EJ, Jeong HJ, Kim BJ, Lee CH.. (2000) Synthesis and antibacterial activity of 2alpha-functionalized 1beta-methylcarbapenems related to KR-21012., 10 (4): [PMID:10714493 ] [10.1016/s0960-894x(99)00692-7 ]