Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA3349467
Max Phase: Preclinical
Molecular Formula: C45H69N9O12S2
Molecular Weight: 992.23
Molecule Type: Small molecule
Associated Items:
ID: ALA3349467
Max Phase: Preclinical
Molecular Formula: C45H69N9O12S2
Molecular Weight: 992.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
Standard InChI: InChI=1S/C45H69N9O12S2/c1-5-25(2)36-41(62)52-37(26(3)55)42(63)49-30(22-34(47)57)38(59)50-31(43(64)54-20-10-12-32(54)39(60)48-29(44(65)66)11-9-19-46)24-67-68-45(17-7-6-8-18-45)23-35(58)53(4)33(40(61)51-36)21-27-13-15-28(56)16-14-27/h13-16,25-26,29-33,36-37,55-56H,5-12,17-24,46H2,1-4H3,(H2,47,57)(H,48,60)(H,49,63)(H,50,59)(H,51,61)(H,52,62)(H,65,66)/t25-,26+,29-,30-,31+,32-,33-,36-,37-/m0/s1
Standard InChI Key: XYAQUABLEDHOGT-SBVBAWPFSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | 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 |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 992.23 | Molecular Weight (Monoisotopic): 991.4507 | AlogP: -0.21 | #Rotatable Bonds: 14 |
Polar Surface Area: 332.99 | Molecular Species: ZWITTERION | HBA: 14 | HBD: 10 |
#RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 3.61 | CX Basic pKa: 10.04 | CX LogP: -3.57 | CX LogD: -3.57 |
Aromatic Rings: 1 | Heavy Atoms: 68 | QED Weighted: 0.11 | Np Likeness Score: 0.99 |
1. Manning M, Cheng LL, Klis WA, Balaspiri L, Olma A, Sawyer WH, Wo NC, Chan WY.. (1995) Effects of a D-Cys6/L-Cys6 interchange in nonselective and selective vasopressin and oxytocin antagonists., 38 (10): [PMID:7752199] [10.1021/jm00010a020] |
Source(1):