NPASS drugs

Drug Information

Drug ID:	NPD6431
Drug Name:	Capreomycin Sulfate
Molecular Formula:	C25H44N14O8.C25H44N14O7.2H2O4S
Canonical SMILES:	OS(=O)(=O)O.OS(=O)(=O)O.NCCCC(CC(=NC[C@@H]1N=C(O)[C@H](CO)N=C(O)[C@@H](N)CN=C([C@@H](N=C(/C(=C/NC(=N)O)/N=C1O)O)C1CCNC(=N)N1)O)O)N.NCCCC(CC(=NC[C@@H]1N=C(O)[C@H](C)N=C(O)[C@@H](N)CN=C([C@@H](N=C(/C(=C/NC(=N)O)/N=C1O)O)C1CCNC(=N)N1)O)O)N
Standard InCHI:	InChI=1S/C25H44N14O8.C25H44N14O7.2H2O4S/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14;1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11;21-5(2,3)4/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47);10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46);2(H2,1,2,3,4)/b15-9-;16-10-;;/t11?,12-,13?,14-,16-,18-;11-,12?,13-,14?,15-,18-;;/m00../s1
Standard InCHIKey:	TUATYNXRYJTQTQ-BVRBKCERSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6431

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	60
0.1-0.2	12797
0.2-0.3	14782
0.3-0.4	2466
0.4-0.5	673
0.5-0.6	97
0.6-0.7	14
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9767	NPC216278
Remote Similarity	0.6729	NPC314413
Remote Similarity	0.6729	NPC314398
Remote Similarity	0.6729	NPC239705
Remote Similarity	0.6667	NPC189854
Remote Similarity	0.6667	NPC166242
Remote Similarity	0.6667	NPC62845
Remote Similarity	0.6667	NPC322449
Remote Similarity	0.6667	NPC92874
Remote Similarity	0.6606	NPC325900
Remote Similarity	0.6606	NPC10897
Remote Similarity	0.6392	NPC242077
Remote Similarity	0.6154	NPC259586
Remote Similarity	0.6102	NPC222481
Remote Similarity	0.6102	NPC470621
Remote Similarity	0.5934	NPC323762
Remote Similarity	0.5851	NPC328457
Remote Similarity	0.5833	NPC313813
Remote Similarity	0.5816	NPC191774
Remote Similarity	0.566	NPC275715

Drug Structure

NPD6431 OpenBabel08211709092D 144144 0 0 1 0 0 0 0 0999 V2000 3.0513 -2.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6069 -2.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0668 -10.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 -2.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0476 -10.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7201 -4.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7509 -10.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2714 -5.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2303 -5.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7564 -9.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1646 -3.8913 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7509 -10.8995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7453 -9.0810 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8270 -6.2549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6748 -6.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 -8.8859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7180 -4.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7645 -8.8859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8270 -10.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7509 -5.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -6.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 -7.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -9.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3855 -8.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3436 -3.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -1.3969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -3.9567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5558 -11.8803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0448 -7.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3415 -3.7605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7069 -9.4711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2736 -5.4888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -10.5169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7880 -4.5265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7509 -5.8722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1199 -6.9620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1199 -9.8098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4047 -8.3291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7645 -7.8859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4350 -10.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1603 -3.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2714 -11.3483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5558 -4.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2133 -6.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7564 -7.6908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2133 -10.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9013 -2.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1066 -2.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1821 -3.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2475 -4.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2229 -4.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2852 -3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2037 -4.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4814 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4930 -2.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1066 -6.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7642 -8.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9381 -3.2299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4160 -5.3064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 23.5691 -2.1401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.5636 -5.3489 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 20.9381 -6.0777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5691 -7.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3783 -6.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5828 -5.1538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5554 -4.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5691 -2.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6452 -6.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4930 -6.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5828 -4.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8658 -6.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2074 -9.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2198 -2.3128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5192 -4.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7642 -1.1593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1872 -7.4378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1544 -10.1098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5251 -5.7391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2098 -6.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2001 -3.2299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0124 -8.8076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6452 -2.5228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5554 -5.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5691 -7.1675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8850 -6.2958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2001 -6.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4437 -7.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5747 -3.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3740 -1.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0897 -7.6163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0486 -7.6163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5636 -3.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4556 -10.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -15.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -16.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -17.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -16.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -16.0397 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -16.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -15.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -16.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -17.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -16.0397 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.4623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 -4.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6111 -3.1252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6089 -12.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3076 -12.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7234 -6.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8970 -2.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6877 -9.6662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7902 -4.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0832 -7.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 -10.7797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 -2.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2736 -11.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6089 -4.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1102 -6.8487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0971 -8.4426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1479 -11.3632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4569 -1.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0513 -1.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3229 -1.8705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4538 -3.8662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6877 -5.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0124 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7111 -0.8379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5279 -8.1897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3495 -11.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.5059 -5.9342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0654 -8.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2257 -7.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6122 -8.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2532 -3.0118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4271 -0.8379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5319 -8.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0464 -7.5509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8850 -3.0118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6507 -11.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -14.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -15.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -16.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -14.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 26 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 32 1 0 0 0 0 9 15 2 0 0 0 0 9 34 1 0 0 0 0 10 40 1 0 0 0 0 11 27 1 0 0 0 0 12 19 1 0 0 0 0 12 28 1 6 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 14 8 1 1 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 16 10 1 1 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 32 2 3 0 0 0 17 41 1 0 0 0 0 18 23 1 1 0 0 0 18 39 1 0 0 0 0 19 37 2 3 0 0 0 19 42 1 0 0 0 0 20 35 2 3 0 0 0 20 43 1 0 0 0 0 21 39 2 3 0 0 0 21 44 1 0 0 0 0 22 36 2 3 0 0 0 22 45 1 0 0 0 0 23 33 2 3 0 0 0 23 46 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 24 38 1 0 0 0 0 25 30 2 0 0 0 0 25 34 1 0 0 0 0 25 47 1 0 0 0 0 26104 1 0 0 0 0 26105 1 0 0 0 0 27106 1 0 0 0 0 27107 1 0 0 0 0 28108 1 0 0 0 0 28109 1 0 0 0 0 29110 1 0 0 0 0 30111 1 0 0 0 0 31112 1 0 0 0 0 34113 1 0 0 0 0 38114 1 0 0 0 0 40115 1 0 0 0 0 41116 1 0 0 0 0 42117 1 0 0 0 0 43118 1 0 0 0 0 44119 1 0 0 0 0 45120 1 0 0 0 0 46121 1 0 0 0 0 47122 1 0 0 0 0 49 50 1 0 0 0 0 49 52 1 0 0 0 0 50 59 1 0 0 0 0 51 53 1 0 0 0 0 51 61 1 0 0 0 0 52 73 1 0 0 0 0 53 78 1 0 0 0 0 54 59 1 0 0 0 0 54 64 1 0 0 0 0 55 60 1 0 0 0 0 55 80 1 0 0 0 0 56 79 1 0 0 0 0 57 63 2 0 0 0 0 57 81 1 0 0 0 0 58 48 1 6 0 0 0 58 66 1 0 0 0 0 58 82 1 0 0 0 0 59 74 1 0 0 0 0 60 67 1 0 0 0 0 60 75 1 1 0 0 0 61 65 1 0 0 0 0 61 85 1 0 0 0 0 62 56 1 6 0 0 0 62 68 1 0 0 0 0 62 83 1 0 0 0 0 63 69 1 0 0 0 0 63 84 1 0 0 0 0 64 79 2 3 0 0 0 64 87 1 0 0 0 0 65 70 1 6 0 0 0 65 86 1 0 0 0 0 66 83 2 3 0 0 0 66 88 1 0 0 0 0 67 82 2 3 0 0 0 67 89 1 0 0 0 0 68 84 2 3 0 0 0 68 90 1 0 0 0 0 69 86 2 3 0 0 0 69 91 1 0 0 0 0 70 80 2 3 0 0 0 70 92 1 0 0 0 0 71 76 2 0 0 0 0 71 78 1 0 0 0 0 71 85 1 0 0 0 0 72 77 2 0 0 0 0 72 81 1 0 0 0 0 72 93 1 0 0 0 0 73123 1 0 0 0 0 73124 1 0 0 0 0 74125 1 0 0 0 0 74126 1 0 0 0 0 75127 1 0 0 0 0 75128 1 0 0 0 0 76129 1 0 0 0 0 77130 1 0 0 0 0 78131 1 0 0 0 0 81132 1 0 0 0 0 85133 1 0 0 0 0 87134 1 0 0 0 0 88135 1 0 0 0 0 89136 1 0 0 0 0 90137 1 0 0 0 0 91138 1 0 0 0 0 92139 1 0 0 0 0 93140 1 0 0 0 0 94 98 1 0 0 0 0 94141 1 0 0 0 0 95 98 1 0 0 0 0 95142 1 0 0 0 0 96 98 2 0 0 0 0 97 98 2 0 0 0 0 99103 1 0 0 0 0 99143 1 0 0 0 0 100103 1 0 0 0 0 100144 1 0 0 0 0 101103 2 0 0 0 0 102103 2 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	668.35
ALogP	-6.1924
MLogP	1.79
XLogP	-2.922
HDA	22
HBD	16
Rotatable Bonds	22
TPSA	397.85
RO5 Violation	3