ID: ALA4751079
PubChem CID: 162651814
Max Phase: Preclinical
Molecular Formula: C109H131N23O22
Molecular Weight: 2115.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc4cc(O)ccc4c3Oc3c2ccc2cc(O)ccc32)C(N)=O)NC1=O
Standard InChI: InChI=1S/C109H131N23O22/c1-60(2)90-102(147)129-85(58-88(136)117-45-48-151-49-50-152-59-89(137)122-78(93(110)138)19-8-9-41-118-94(139)68-31-38-75-74(57-68)105(150)154-109(75)76-39-29-66-55-70(134)34-36-72(66)91(76)153-92-73-37-35-71(135)56-67(73)30-40-77(92)109)99(144)127-82(52-61-15-4-3-5-16-61)98(143)128-84(54-63-25-28-64-17-6-7-18-65(64)51-63)97(142)125-81(22-12-44-121-108(115)116)103(148)132-47-14-24-87(132)104(149)131-46-13-23-86(131)101(146)124-80(21-11-43-120-107(113)114)95(140)123-79(20-10-42-119-106(111)112)96(141)126-83(100(145)130-90)53-62-26-32-69(133)33-27-62/h3-7,15-18,25-40,51,55-57,60,78-87,90,133-135H,8-14,19-24,41-50,52-54,58-59H2,1-2H3,(H2,110,138)(H,117,136)(H,118,139)(H,122,137)(H,123,140)(H,124,146)(H,125,142)(H,126,141)(H,127,144)(H,128,143)(H,129,147)(H,130,145)(H4,111,112,119)(H4,113,114,120)(H4,115,116,121)/t78-,79-,80-,81+,82-,83-,84-,85-,86-,87+,90-/m0/s1
Standard InChI Key: WRXQIVSHTGOIJJ-PARASPEISA-N
Molfile:
RDKit 2D
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M END| 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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 2115.39 | Molecular Weight (Monoisotopic): 2113.9839 | 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. Wen J,Liao H,Stachowski K,Hempfling JP,Qian Z,Yuan C,Foster MP,Pei D. (2020) Rational design of cell-permeable cyclic peptides containing a d-Pro-l-Pro motif., 28 (20.0): [PMID:33069067] [10.1016/j.bmc.2020.115711] |
Source(1):