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ID: ALA4217427
PubChem CID: 91349601
Max Phase: Preclinical
Molecular Formula: C29H41FN4O4
Molecular Weight: 528.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)NCCNC)C2)c1
Standard InChI: InChI=1S/C29H41FN4O4/c1-4-21-9-5-10-22(19-21)26-24(12-6-13-25(26)30)29(37,14-8-15-33-28(36)38-3)23-11-7-18-34(20-23)27(35)32-17-16-31-2/h5-6,9-10,12-13,19,23,31,37H,4,7-8,11,14-18,20H2,1-3H3,(H,32,35)(H,33,36)/t23-,29?/m1/s1
Standard InChI Key: JYDZXHPYSHSZFS-WIZGVZBGSA-N
Molfile:
RDKit 2D 39 41 0 0 0 0 0 0 0 0999 V2000 20.3019 -4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0138 -3.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7257 -4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7257 -5.1868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0138 -5.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3019 -5.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5942 -5.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5942 -6.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3018 -6.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3007 -7.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5927 -8.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8847 -7.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8779 -6.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1701 -6.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4580 -6.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7538 -6.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7538 -5.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4555 -5.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1701 -5.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0419 -6.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3342 -6.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1728 -8.0617 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.8823 -5.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8823 -4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1704 -3.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1704 -3.1411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4585 -2.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4585 -1.9104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7548 -3.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0429 -2.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5942 -4.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3019 -6.0059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4331 -5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4326 -6.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1420 -5.1933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8485 -5.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5574 -5.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2639 -5.6078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9728 -5.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 1 6 1 0 6 7 1 0 7 8 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 8 13 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 14 19 1 0 16 20 1 0 20 21 1 0 12 22 1 0 7 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 7 31 1 0 6 32 1 1 4 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 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: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 528.67 | Molecular Weight (Monoisotopic): 528.3112 | AlogP: 4.02 | #Rotatable Bonds: 11 |
Polar Surface Area: 102.93 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
#RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 13.85 | CX Basic pKa: 9.58 | CX LogP: 3.44 | CX LogD: 1.29 |
Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.33 | Np Likeness Score: -0.77 |
1. Lawhorn BG, Tran T, Hong VS, Morgan LA, Le BT, Harpel MR, Jolivette L, Diaz E, Schwartz B, Gross JW, Tomaszek T, Semus S, Concha N, Smallwood A, Holt DA, Kallander LS.. (2017) Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition., 27 (21): [PMID:28985999] [10.1016/j.bmcl.2017.09.046] |
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