NPASS drugs

Drug Information

Drug ID:	NPD1450
Drug Name:	Spectinomycin
Molecular Formula:	C14H24N2O7
Canonical SMILES:	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@H]([C@H]1O)NC)O
Standard InCHI:	InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
Standard InCHIKey:	UNFWWIHTNXNPBV-WXKVUWSESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1450

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	131
0.1-0.2	3388
0.2-0.3	17627
0.3-0.4	8170
0.4-0.5	1345
0.5-0.6	175
0.6-0.7	29
0.7-0.8	24
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	1.0	NPC221148
Intermediate Similarity	0.7981	NPC56298
Intermediate Similarity	0.7981	NPC471628
Intermediate Similarity	0.7981	NPC315036
Intermediate Similarity	0.7895	NPC315969
Intermediate Similarity	0.7845	NPC94319
Intermediate Similarity	0.7812	NPC263058
Intermediate Similarity	0.7778	NPC314408
Intermediate Similarity	0.7778	NPC314007
Intermediate Similarity	0.7778	NPC43850
Intermediate Similarity	0.7778	NPC477060
Intermediate Similarity	0.7778	NPC123746
Intermediate Similarity	0.7624	NPC195969
Intermediate Similarity	0.7624	NPC176381
Intermediate Similarity	0.75	NPC313552
Intermediate Similarity	0.7429	NPC330590
Intermediate Similarity	0.7426	NPC214376
Intermediate Similarity	0.7404	NPC315334
Intermediate Similarity	0.7345	NPC57436
Intermediate Similarity	0.7345	NPC121479
Intermediate Similarity	0.7143	NPC70574
Intermediate Similarity	0.7041	NPC98750
Intermediate Similarity	0.7009	NPC241597
Intermediate Similarity	0.7	NPC271772
Intermediate Similarity	0.7	NPC36927
Remote Similarity	0.697	NPC318258
Remote Similarity	0.6827	NPC306838
Remote Similarity	0.6822	NPC328646
Remote Similarity	0.68	NPC83248
Remote Similarity	0.68	NPC100204
Remote Similarity	0.6765	NPC165119
Remote Similarity	0.6535	NPC316807
Remote Similarity	0.6535	NPC150557
Remote Similarity	0.6476	NPC125253
Remote Similarity	0.6476	NPC192025
Remote Similarity	0.6476	NPC253975
Remote Similarity	0.6421	NPC322801
Remote Similarity	0.6421	NPC291650
Remote Similarity	0.6421	NPC129100
Remote Similarity	0.6408	NPC471420
Remote Similarity	0.6348	NPC42320
Remote Similarity	0.6348	NPC188453
Remote Similarity	0.6296	NPC470282
Remote Similarity	0.6262	NPC83839
Remote Similarity	0.6172	NPC139857
Remote Similarity	0.6083	NPC137453
Remote Similarity	0.6077	NPC68327
Remote Similarity	0.6077	NPC75839
Remote Similarity	0.6071	NPC270005
Remote Similarity	0.6071	NPC208537
Remote Similarity	0.6061	NPC223174
Remote Similarity	0.6061	NPC327486
Remote Similarity	0.6061	NPC327753
Remote Similarity	0.6047	NPC20035
Remote Similarity	0.5962	NPC314968
Remote Similarity	0.5962	NPC314772
Remote Similarity	0.5946	NPC292345
Remote Similarity	0.5882	NPC227622
Remote Similarity	0.5827	NPC313813
Remote Similarity	0.5826	NPC470283
Remote Similarity	0.5816	NPC315980
Remote Similarity	0.5804	NPC470284
Remote Similarity	0.58	NPC268922
Remote Similarity	0.5769	NPC305261
Remote Similarity	0.5714	NPC314306
Remote Similarity	0.57	NPC471418
Remote Similarity	0.5686	NPC476695
Remote Similarity	0.5686	NPC476694
Remote Similarity	0.5686	NPC476696
Remote Similarity	0.567	NPC22774
Remote Similarity	0.567	NPC218150
Remote Similarity	0.567	NPC69669
Remote Similarity	0.567	NPC150680
Remote Similarity	0.567	NPC2432
Remote Similarity	0.567	NPC306462
Remote Similarity	0.5657	NPC286851
Remote Similarity	0.5657	NPC303798
Remote Similarity	0.5656	NPC92874
Remote Similarity	0.5656	NPC322449
Remote Similarity	0.5656	NPC62845
Remote Similarity	0.5656	NPC166242
Remote Similarity	0.5656	NPC189854
Remote Similarity	0.5625	NPC259586
Remote Similarity	0.562	NPC251884
Remote Similarity	0.561	NPC325900
Remote Similarity	0.561	NPC10897

Drug Structure

NPD1450 OpenBabel08211700192D 28 30 0 0 1 0 0 0 0 0999 V2000 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 1 1 1 0 0 0 5 21 1 0 0 0 0 6 14 1 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 6 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 6 0 0 0 9 18 1 6 0 0 0 10 12 1 0 0 0 0 10 19 1 1 0 0 0 11 12 1 0 0 0 0 11 23 1 1 0 0 0 12 22 1 6 0 0 0 13 14 1 1 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 6 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000403
DrugBank	DB00919
ChEMBL	CHEMBL1167
IUPHAR/BPS
PharmaGKB	PA164781342
KEGG Drug
PubChem CID	64771
ChEBI	9215
CAS Number	1695-77-8

Drug Properties

Molecular Weight	332.16
ALogP	-2.8577
MLogP	2.01
XLogP	-1.913
HDA	9
HBD	5
Rotatable Bonds	8
TPSA	129.51
RO5 Violation	0