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ID: ALA3350119
Max Phase: Preclinical
Molecular Formula: C53H77N13O11S2
Molecular Weight: 1136.41
Molecule Type: Small molecule
Associated Items:
ID: ALA3350119
Max Phase: Preclinical
Molecular Formula: C53H77N13O11S2
Molecular Weight: 1136.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccc(O)cc1
Standard InChI: InChI=1S/C53H77N13O11S2/c1-4-65-40(26-33-17-19-34(67)20-18-33)49(75)61-36(25-32-13-7-5-8-14-32)47(73)64-44(31(2)3)50(76)62-37(27-41(54)68)46(72)63-38(30-78-79-53(28-43(65)70)21-9-6-10-22-53)51(77)66-24-12-16-39(66)48(74)60-35(15-11-23-58-52(56)57)45(71)59-29-42(55)69/h5,7-8,13-14,17-20,31,35-40,44,67H,4,6,9-12,15-16,21-30H2,1-3H3,(H2,54,68)(H2,55,69)(H,59,71)(H,60,74)(H,61,75)(H,62,76)(H,63,72)(H,64,73)(H4,56,57,58)/t35-,36-,37-,38+,39-,40+,44-/m0/s1
Standard InChI Key: WRLMWYFBMVMVFC-ZAQKXIPWSA-N
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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 |
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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: 1136.41 | Molecular Weight (Monoisotopic): 1135.5307 | 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. 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):