NPASS drugs

Drug Information

Drug ID:	NPD3201
Drug Name:	Kanamycin Sulfate
Molecular Formula:	C18H36N4O11.H2O4S
Canonical SMILES:	OS(=O)(=O)O.OC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2O)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O
Standard InCHI:	"InChI=1S/C18H36N4O11.H2O4S/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;1-5(2,3)4/h4-18,23-29H,1-3,19-22H2;(H2,1,2,3,4)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-;/m1./s1"
Standard InCHIKey:	OOYGSFOGFJDDHP-KMCOLRRFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3201

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	132782
0.1-0.2	69190
0.2-0.3	9281
0.3-0.4	447
0.4-0.5	21
0.5-0.6	9
0.6-0.7	2
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	4
0.95-1	3

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC477060
High Similarity	1.0	NPC506438
High Similarity	1.0	NPC608466
High Similarity	0.902	NPC43850
High Similarity	0.902	NPC485811
High Similarity	0.902	NPC505645
High Similarity	0.902	NPC599806
Intermediate Similarity	0.7333	NPC607776
Remote Similarity	0.65	NPC552868
Remote Similarity	0.65	NPC611754
Remote Similarity	0.5972	NPC330590
Remote Similarity	0.5972	NPC612045
Remote Similarity	0.5968	NPC314408
Remote Similarity	0.5968	NPC611979
Remote Similarity	0.5738	NPC509178
Remote Similarity	0.5738	NPC539096
Remote Similarity	0.5738	NPC581607
Remote Similarity	0.5714	NPC552436
Remote Similarity	0.5455	NPC605029

Drug Structure

NPD3201 OpenBabel08211702562D 55 56 0 0 1 0 0 0 0 0999 V2000 7.2924 -6.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2924 -1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 -7.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 -6.3824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1414 -6.3824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1414 -2.4608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0471 -6.3824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1981 -4.9118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1981 -5.8922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9904 -1.9706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0471 -4.4216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8395 -2.4608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8395 -3.4412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2924 -4.9118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4433 -5.4020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1414 -5.4020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8962 -4.9118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9904 -3.9314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2924 -0.9902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5943 -6.8725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 -6.8725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 -4.4216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 -7.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 -6.3824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 -0.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 -3.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6885 -1.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6885 -3.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2924 -3.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1414 -3.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8962 -5.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -4.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 -4.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0376 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0376 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0376 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0376 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0376 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1414 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -6.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5943 -7.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 -7.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8395 -6.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 -3.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 -7.3627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8395 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 -2.9510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5376 -2.4608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5376 -3.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 -3.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9036 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5376 -1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 19 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 1 0 0 0 5 16 1 0 0 0 0 5 21 1 1 0 0 0 6 2 1 6 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 7 3 1 6 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 6 0 0 0 9 24 1 1 0 0 0 10 12 1 0 0 0 0 10 25 1 1 0 0 0 11 17 1 0 0 0 0 11 26 1 1 0 0 0 12 13 1 0 0 0 0 12 27 1 6 0 0 0 13 18 1 0 0 0 0 13 28 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 1 0 0 0 15 32 1 6 0 0 0 16 33 1 6 0 0 0 17 31 1 0 0 0 0 17 32 1 1 0 0 0 18 30 1 0 0 0 0 18 33 1 1 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 34 38 1 0 0 0 0 34 54 1 0 0 0 0 35 38 1 0 0 0 0 35 55 1 0 0 0 0 36 38 2 0 0 0 0 37 38 2 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	484.24
ALogP	-7.4937
MLogP	1.79
XLogP	-5.486
HDA	15
HBD	11
Rotatable Bonds	17
TPSA	282.61
RO5 Violation	2