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ID: ALA4800599
PubChem CID: 162677214
Max Phase: Preclinical
Molecular Formula: C27H19IN4O5
Molecular Weight: 606.38
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Nc1ccc(-c2cc[nH]c2)cc1)C(=O)Nc1cccc(-c2[nH]c3cc(O)c(C(=O)O)cc3c2I)c1
Standard InChI: InChI=1S/C27H19IN4O5/c28-23-19-11-20(27(36)37)22(33)12-21(19)32-24(23)15-2-1-3-18(10-15)31-26(35)25(34)30-17-6-4-14(5-7-17)16-8-9-29-13-16/h1-13,29,32-33H,(H,30,34)(H,31,35)(H,36,37)
Standard InChI Key: LCFRNCDABDTLHU-UHFFFAOYSA-N
Molfile:
RDKit 2D 37 41 0 0 0 0 0 0 0 0999 V2000 8.0420 -7.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 -6.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6295 -5.7586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -7.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9647 -6.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1621 -6.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6108 -6.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8677 -7.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6698 -7.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0801 -5.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6923 -6.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4768 -6.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6500 -5.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0327 -4.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2507 -5.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5262 -7.6975 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 -6.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3172 -8.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 -7.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5741 -8.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0888 -6.8447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8739 -6.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4861 -7.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0470 -5.7845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3130 -7.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2711 -6.8909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8833 -7.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7084 -8.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3197 -8.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1058 -8.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2771 -7.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6645 -7.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7198 -9.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6332 -9.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3867 -10.2566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9391 -9.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5269 -8.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 1 2 2 0 2 3 1 0 3 5 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 2 10 1 0 1 16 1 0 7 17 1 0 8 18 1 0 18 19 1 0 18 20 2 0 12 21 1 0 21 22 1 0 22 23 1 0 22 24 2 0 23 25 2 0 23 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 2 0 37 33 1 0 30 33 1 0 M END
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 |
Molecular Weight: 606.38 | Molecular Weight (Monoisotopic): 606.0400 | AlogP: 5.42 | #Rotatable Bonds: 5 |
Polar Surface Area: 147.31 | Molecular Species: ACID | HBA: 4 | HBD: 6 |
#RO5 Violations: 3 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 3.36 | CX Basic pKa: ┄ | CX LogP: 5.93 | CX LogD: 2.52 |
Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.12 | Np Likeness Score: -0.56 |
1. Yuan X,Bu H,Zhou J,Yang CY,Zhang H. (2020) Recent Advances of SHP2 Inhibitors in Cancer Therapy: Current Development and Clinical Application., 63 (20.0): [PMID:32460492] [10.1021/acs.jmedchem.0c00249] |
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