ID: ALA4159803

Max Phase: Preclinical

Molecular Formula: C28H43N5O7

Molecular Weight: 561.68

Molecule Type: Small molecule

Associated Items:

Representations

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

Associated Targets(Human)

Chymotrypsin C 381 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Carboxypeptidase A1 174 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 561.68Molecular Weight (Monoisotopic): 561.3162AlogP: 1.42#Rotatable Bonds: 9
Polar Surface Area: 185.96Molecular Species: ACIDHBA: 6HBD: 7
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 7#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.88CX Basic pKa: CX LogP: 2.03CX LogD: -1.20
Aromatic Rings: 1Heavy Atoms: 40QED Weighted: 0.24Np Likeness Score: 0.51

References

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