The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
(S)-N-(4-(3-(1H-1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl)thiazol-2-yl)-2-amino-3-phenylpropanamide ID: ALA1269603
PubChem CID: 44243359
Max Phase: Preclinical
Molecular Formula: C30H28N6O5S
Molecular Weight: 584.66
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)Cc4ccccc4)n3)cc2-n2cncn2)cc(OC)c1OC
Standard InChI: InChI=1S/C30H28N6O5S/c1-39-25-13-20(14-26(40-2)28(25)41-3)27(37)21-10-9-19(12-24(21)36-17-32-16-33-36)23-15-42-30(34-23)35-29(38)22(31)11-18-7-5-4-6-8-18/h4-10,12-17,22H,11,31H2,1-3H3,(H,34,35,38)/t22-/m0/s1
Standard InChI Key: JINXSFFPYLSRPB-QFIPXVFZSA-N
Molfile:
RDKit 2D
42 46 0 0 0 0 0 0 0 0999 V2000
-5.4098 -5.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4109 -6.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 -6.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9797 -6.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 -5.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6979 -4.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1257 -4.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8446 -5.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1326 -6.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8435 -6.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6963 -7.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4109 -7.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2696 -4.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5536 -5.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2727 -3.9478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5538 -6.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8387 -6.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1248 -5.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1305 -5.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8463 -4.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8542 -3.9373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1911 -3.4464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4531 -2.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2781 -2.6715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5260 -3.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4079 -6.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3175 -7.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4904 -7.3960 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 -6.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3441 -6.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 -6.5891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0510 -5.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8710 -5.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 -5.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2027 -4.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3593 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0276 -7.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2070 -7.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8753 -8.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 -8.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1877 -8.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5157 -7.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24 25 2 0
9 10 1 0
2 3 1 0
22 23 2 0
3 11 1 0
5 6 2 0
11 12 1 0
21 22 1 0
23 24 1 0
25 21 1 0
20 21 1 0
29 30 2 0
6 1 1 0
5 13 1 0
27 28 1 0
1 2 2 0
13 14 1 0
1 7 1 0
26 27 2 0
28 29 1 0
30 26 1 0
18 26 1 0
13 15 2 0
29 31 1 0
3 4 2 0
31 32 1 0
14 16 2 0
32 33 1 0
7 8 1 0
32 34 2 0
16 17 1 0
33 35 1 0
33 36 1 1
17 18 2 0
36 37 1 0
2 9 1 0
37 38 2 0
18 19 1 0
38 39 1 0
4 5 1 0
39 40 2 0
19 20 2 0
40 41 1 0
20 14 1 0
41 42 2 0
42 37 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 584.66Molecular Weight (Monoisotopic): 584.1842AlogP: 4.16#Rotatable Bonds: 11Polar Surface Area: 143.48Molecular Species: BASEHBA: 11HBD: 2#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 7.00CX Basic pKa: 8.71CX LogP: 3.48CX LogD: 3.38Aromatic Rings: 5Heavy Atoms: 42QED Weighted: 0.22Np Likeness Score: -1.11
References 1. Lee J, Bae S, Lee SH, Choi H, Kim YH, Kim SJ, Park GT, Moon SK, Kim DH, Lee S, Ahn SK, Choi NS, Lee KJ.. (2010) Discovery of a potent tubulin polymerization inhibitor: synthesis and evaluation of water-soluble prodrugs of benzophenone analog., 20 (21): [PMID:20850313 ] [10.1016/j.bmcl.2010.05.060 ]