Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5091106
Max Phase: Preclinical
Molecular Formula: C50H73N17O10
Molecular Weight: 1072.24
Molecule Type: Unknown
Associated Items:
ID: ALA5091106
Max Phase: Preclinical
Molecular Formula: C50H73N17O10
Molecular Weight: 1072.24
Molecule Type: Unknown
Associated Items:
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
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 1072.24 | Molecular Weight (Monoisotopic): 1071.5726 | AlogP: | #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: |
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(1):