ID: ALA5091106

Max Phase: Preclinical

Molecular Formula: C50H73N17O10

Molecular Weight: 1072.24

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCCOCCNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C50H73N17O10/c51-48(52)58-18-6-13-35-43(71)61-28-40(68)57-21-22-76-23-24-77-30-42(70)64-39(26-31-9-2-1-3-10-31)47(75)67-38(27-32-16-17-33-11-4-5-12-34(33)25-32)44(72)62-29-41(69)63-36(14-7-19-59-49(53)54)45(73)66-37(46(74)65-35)15-8-20-60-50(55)56/h1-5,9-12,16-17,25,35-39H,6-8,13-15,18-24,26-30H2,(H,57,68)(H,61,71)(H,62,72)(H,63,69)(H,64,70)(H,65,74)(H,66,73)(H,67,75)(H4,51,52,58)(H4,53,54,59)(H4,55,56,60)/t35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  DBJDDKYJJRMFJV-MQDBWYGVSA-N

Associated Targets(non-human)

COS-1 266 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 1072.24Molecular Weight (Monoisotopic): 1071.5726AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Raju M, Kavarthapu R, Anbazhagan R, Hassan SA, Dufau ML..  (2021)  Blockade of GRTH/DDX25 Phosphorylation by Cyclic Peptides Provides an Avenue for Developing a Nonhormonal Male Contraceptive.,  64  (19.0): [PMID:34601876] [10.1021/acs.jmedchem.1c01201]

Source