NPASS drugs

Drug Information

Drug ID:	NPD2698
Drug Name:	Ribostamycin
Molecular Formula:	C17H34N4O10
Canonical SMILES:	OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](O[C@H]2O[C@@H](CN)[C@@H]([C@H]([C@@H]2N)O)O)[C@H](N)C[C@@H]([C@H]1O)N
Standard InCHI:	"InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13+,14-,15-,16+,17-/m0/s1"
Standard InCHIKey:	NSKGQURZWSPSBC-NLZFXWNVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2698

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	137349
0.1-0.2	69699
0.2-0.3	4553
0.3-0.4	82
0.4-0.5	20
0.5-0.6	20
0.6-0.7	2
0.7-0.8	11
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	2

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	NPC611914
High Similarity	1.0	NPC589299
High Similarity	0.8846	NPC523807
Intermediate Similarity	0.82	NPC606532
Intermediate Similarity	0.7818	NPC611963
Intermediate Similarity	0.7818	NPC564340
Intermediate Similarity	0.7818	NPC581720
Intermediate Similarity	0.7586	NPC611441
Intermediate Similarity	0.7586	NPC568142
Intermediate Similarity	0.7586	NPC573759
Intermediate Similarity	0.7586	NPC592740
Intermediate Similarity	0.7222	NPC548723
Intermediate Similarity	0.7222	NPC579324
Intermediate Similarity	0.7143	NPC542895
Intermediate Similarity	0.7143	NPC559965
Remote Similarity	0.6552	NPC506976
Remote Similarity	0.6552	NPC563546
Remote Similarity	0.5821	NPC514334
Remote Similarity	0.5821	NPC585493
Remote Similarity	0.5789	NPC567828
Remote Similarity	0.566	NPC605197
Remote Similarity	0.5645	NPC497825
Remote Similarity	0.5645	NPC519469
Remote Similarity	0.5645	NPC539880
Remote Similarity	0.5645	NPC544422
Remote Similarity	0.5645	NPC557727
Remote Similarity	0.5574	NPC552868
Remote Similarity	0.5574	NPC611754
Remote Similarity	0.5538	NPC506484
Remote Similarity	0.5538	NPC513869
Remote Similarity	0.5538	NPC551092
Remote Similarity	0.5538	NPC575207
Remote Similarity	0.5342	NPC602333
Remote Similarity	0.5152	NPC607776
Remote Similarity	0.5143	NPC527051
Remote Similarity	0.5139	NPC538077
Remote Similarity	0.5139	NPC578636

Drug Structure

NPD2698 OpenBabel08211702172D 45 47 0 0 1 0 0 0 0 0999 V2000 5.1344 1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 0.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 2.3566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1344 0.8878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7425 -1.0705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6552 0.7277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4385 -2.0497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4385 1.8670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7425 -2.0497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1656 1.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5905 -2.5392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7922 1.3721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2864 0.3983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4385 0.8878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4385 -1.0705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8945 0.3983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0465 -1.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 3.3358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9824 0.3983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 -2.5392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 1.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 2.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 -2.5392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5639 2.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 -3.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 2.0273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 -0.5809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 -0.5809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 -0.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -2.0497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 -0.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 3.8253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 3.8253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8304 0.8878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9824 -0.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 -2.0497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 -3.5184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 2.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 3.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 -3.5184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 3.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 -4.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 2.9850 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 18 1 0 0 0 0 3 22 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 1 0 0 0 5 14 1 0 0 0 0 5 20 1 1 0 0 0 6 2 1 6 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 3 1 1 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 1 0 0 0 9 15 1 0 0 0 0 9 23 1 6 0 0 0 10 12 1 0 0 0 0 10 24 1 1 0 0 0 11 13 1 0 0 0 0 11 25 1 6 0 0 0 12 26 1 6 0 0 0 13 17 1 0 0 0 0 13 27 1 1 0 0 0 14 15 1 0 0 0 0 14 30 1 6 0 0 0 15 31 1 1 0 0 0 16 28 1 0 0 0 0 16 30 1 6 0 0 0 17 29 1 0 0 0 0 17 31 1 6 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001211
DrugBank	DB03615
ChEMBL	CHEMBL221572
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI	45257
CAS Number	25546-65-0

Drug Properties

Molecular Weight	454.23
ALogP	-6.983
MLogP	1.79
XLogP	-4.814
HDA	14
HBD	10
Rotatable Bonds	16
TPSA	262.38
RO5 Violation	2