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ID: ALA5196075
Max Phase: Preclinical
Molecular Formula: C40H70N12O15S3
Molecular Weight: 1055.27
Associated Items:
ID: ALA5196075
Max Phase: Preclinical
Molecular Formula: C40H70N12O15S3
Molecular Weight: 1055.27
Associated Items:
Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
Standard InChI: InChI=1S/C40H70N12O15S3/c1-16(2)11-23-34(60)51-30(20(6)55)39(65)52-29(19(5)54)38(64)49-26(40(66)67)15-70-69-14-25(48-32(58)21(42)13-68)36(62)45-22(9-7-8-10-41)33(59)47-24(12-27(43)56)35(61)50-28(18(4)53)37(63)44-17(3)31(57)46-23/h16-26,28-30,53-55,68H,7-15,41-42H2,1-6H3,(H2,43,56)(H,44,63)(H,45,62)(H,46,57)(H,47,59)(H,48,58)(H,49,64)(H,50,61)(H,51,60)(H,52,65)(H,66,67)/t17-,18+,19+,20+,21-,22-,23-,24-,25-,26-,28-,29-,30-/m0/s1
Standard InChI Key: FFRNBDGZFKDTON-IOVKSICWSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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: 1055.27 | Molecular Weight (Monoisotopic): 1054.4246 | 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. Chen X, Liu F, Yu X, Li L, Yan J, Chen X, Liu Q, Liu B.. (2022) An auristatin-based peptide-drug conjugate targeting Kita-Kyushu lung cancer antigen 1 for precision chemoradiotherapy in gastric cancer., 241 [PMID:35932567] [10.1016/j.ejmech.2022.114617] |
Source(1):