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ID: ALA331943
Max Phase: Preclinical
Molecular Formula: C22H24N4O4S2
Molecular Weight: 472.59
Molecule Type: Small molecule
Associated Items:
ID: ALA331943
Max Phase: Preclinical
Molecular Formula: C22H24N4O4S2
Molecular Weight: 472.59
Molecule Type: Small molecule
Associated Items:
Synonyms (1): RPR-120844
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1
Standard InChI: InChI=1S/C22H24N4O4S2/c1-25(19-7-8-26(22(19)27)12-14-9-20(21(23)24)31-13-14)32(28,29)18-6-4-15-3-5-17(30-2)10-16(15)11-18/h3-6,9-11,13,19H,7-8,12H2,1-2H3,(H3,23,24)/t19-/m0/s1
Standard InChI Key: YQYYTNCSSDRJHZ-IBGZPJMESA-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: 472.59 | Molecular Weight (Monoisotopic): 472.1239 | AlogP: 2.62 | #Rotatable Bonds: 7 |
Polar Surface Area: 116.79 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 8.92 | CX LogP: 1.64 | CX LogD: 0.15 |
Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.13 |
1. Choi-Sledeski YM, Becker MR, Green DM, Davis R, Ewing WR, Mason HJ, Ly C, Spada A, Liang G, Cheney D, Barton J, Chu V, Brown K, Colussi D, Bentley R, Leadley R, Dunwiddie C, Pauls HW.. (1999) Aminoisoquinolines: design and synthesis of an orally active benzamidine isostere for the inhibition of factor XA., 9 (17): [PMID:10498204] [10.1016/s0960-894x(99)00421-7] |
2. Ewing WR, Becker MR, Manetta VE, Davis RS, Pauls HW, Mason H, Choi-Sledeski YM, Green D, Cha D, Spada AP, Cheney DL, Mason JS, Maignan S, Guilloteau JP, Brown K, Colussi D, Bentley R, Bostwick J, Kasiewski CJ, Morgan SR, Leadley RJ, Dunwiddie CT, Perrone MH, Chu V.. (1999) Design and structure-activity relationships of potent and selective inhibitors of blood coagulation factor Xa., 42 (18): [PMID:10479288] [10.1021/jm990040h] |
3. Choi-Sledeski YM, McGarry DG, Green DM, Mason HJ, Becker MR, Davis RS, Ewing WR, Dankulich WP, Manetta VE, Morris RL, Spada AP, Cheney DL, Brown KD, Colussi DJ, Chu V, Heran CL, Morgan SR, Bentley RG, Leadley RJ, Maignan S, Guilloteau JP, Dunwiddie CT, Pauls HW.. (1999) Sulfonamidopyrrolidinone factor Xa inhibitors: potency and selectivity enhancements via P-1 and P-4 optimization., 42 (18): [PMID:10479289] [10.1021/jm990041+] |
4. Pinto DJ, Smallheer JM, Cheney DL, Knabb RM, Wexler RR.. (2010) Factor Xa inhibitors: next-generation antithrombotic agents., 53 (17): [PMID:20503967] [10.1021/jm100146h] |
5. Liang G, Chen X, Aldous S, Pu SF, Mehdi S, Powers E, Giovanni A, Kongsamut S, Xia T, Zhang Y, Wang R, Gao Z, Merriman G, McLean LR, Morize I.. (2012) Virtual Screening and X-ray Crystallography for Human Kallikrein 6 Inhibitors with an Amidinothiophene P1 Group., 3 (2): [PMID:24900446] [10.1021/ml200291e] |
Source(1):