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tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3S)-3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate ID: ALA3142662
Max Phase: Preclinical
Molecular Formula: C30H37N3O5
Molecular Weight: 519.64
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)Nc1cccc2ccccc12
Standard InChI: InChI=1S/C30H37N3O5/c1-6-19(2)26(28(36)31-24-13-9-11-21-10-7-8-12-23(21)24)33-27(35)25(32-29(37)38-30(3,4)5)18-20-14-16-22(34)17-15-20/h7-17,19,25-26,34H,6,18H2,1-5H3,(H,31,36)(H,32,37)(H,33,35)/t19-,25-,26-/m0/s1
Standard InChI Key: NABCWKCPBBZGEN-CNVLFFCLSA-N
Associated Targets(Human) 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
Properties Molecular Weight: 519.64Molecular Weight (Monoisotopic): 519.2733AlogP: 5.15#Rotatable Bonds: 9Polar Surface Area: 116.76Molecular Species: NEUTRALHBA: 5HBD: 4#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 9.50CX Basic pKa: CX LogP: 5.49CX LogD: 5.48Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.31Np Likeness Score: -0.44
References 1. Kuriyama I, Miyazaki A, Tsuda Y, Yoshida H, Mizushina Y.. (2013) Inhibitory effect of novel somatostatin peptide analogues on human cancer cell growth based on the selective inhibition of DNA polymerase β., 21 (2): [PMID:23266186 ] [10.1016/j.bmc.2012.11.024 ]
