| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3229633
Max Phase: Preclinical
Molecular Formula: C44H68N10O12S2
Molecular Weight: 993.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
Standard InChI: InChI=1S/C44H68N10O12S2/c1-8-23(4)35-41(64)53-36(24(5)55)42(65)50-29(18-32(45)57)38(61)51-30(43(66)54-15-9-10-31(54)40(63)49-27(16-22(2)3)37(60)47-20-33(46)58)21-67-68-44(6,7)19-34(59)48-28(39(62)52-35)17-25-11-13-26(56)14-12-25/h11-14,22-24,27-31,35-36,55-56H,8-10,15-21H2,1-7H3,(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,63)(H,50,65)(H,51,61)(H,52,62)(H,53,64)/t23-,24+,27-,28-,29-,30-,31-,35-,36-/m0/s1
Standard InChI Key: JJMKMIOJYPTECZ-QYUOUNJVSA-N
Associated Targets(non-human)
Oxytocin receptor 839 Activities
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 993.22 | Molecular Weight (Monoisotopic): 992.4460 | AlogP: -1.65 | #Rotatable Bonds: 15 |
| Polar Surface Area: 350.65 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 22 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: -2.63 | CX LogD: -2.64 |
| Aromatic Rings: 1 | Heavy Atoms: 68 | QED Weighted: 0.09 | Np Likeness Score: 0.66 |
References
| 1. Lowbridge J, Manning M, Seto J, Haldar J, Sawyer WH.. (1979) Synthetic antagonists of in vivo responses by the rat uterus to oxytocin., 22 (5): [PMID:458806] [10.1021/jm00191a019] |
| 2. Hruby VJ, Deb KK, Yamamoto DM, Hadley ME, Chan WY.. (1979) [1-Penicillamine,2-leucine]oxytocin. Synthesis and pharmacological and conformational studies of a potent peptide hormone inhibitor., 22 (1): [PMID:423185] [10.1021/jm00187a002] |
| 3. Manning M, Lowbridge J, Seto J, Haldar J, Sawyer WH.. (1978) [1-Deaminopenicillamine,4-threonine]oxytocin, a potent inhibitor of oxytocin., 21 (2): [PMID:621712] [10.1021/jm00200a007] |
| 4. Manning M, Lowbridge J, Seto J, Haldar J, Sawyer WH.. (1978) [1-Deaminopenicillamine,4-threonine]oxytocin, a potent inhibitor of oxytocin., 21 (2): [PMID:621712] [10.1021/jm00200a007] |
Source
Source(1):