NPASS drugs

Drug Information

Drug ID:	NPD9434
Drug Name:	Streptozotocin
Molecular Formula:	C8H15N3O7
Canonical SMILES:	OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)N=C(N(N=O)C)O
Standard InCHI:	InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7?/m1/s1
Standard InCHIKey:	ZSJLQEPLLKMAKR-YDEIVXIUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9434

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	80
0.1-0.2	8412
0.2-0.3	16342
0.3-0.4	5004
0.4-0.5	705
0.5-0.6	264
0.6-0.7	73
0.7-0.8	5
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	NPC314968
High Similarity	1.0	NPC314772
Intermediate Similarity	0.8493	NPC223174
Intermediate Similarity	0.8493	NPC327753
Intermediate Similarity	0.8493	NPC327486
Intermediate Similarity	0.7875	NPC316807
Intermediate Similarity	0.76	NPC291650
Intermediate Similarity	0.76	NPC129100
Intermediate Similarity	0.76	NPC322801
Intermediate Similarity	0.7024	NPC150557
Remote Similarity	0.6941	NPC318258
Remote Similarity	0.686	NPC471420
Remote Similarity	0.6813	NPC470284
Remote Similarity	0.6782	NPC315969
Remote Similarity	0.6774	NPC208537
Remote Similarity	0.6774	NPC270005
Remote Similarity	0.6774	NPC328646
Remote Similarity	0.6744	NPC70574
Remote Similarity	0.6744	NPC83248
Remote Similarity	0.6744	NPC100204
Remote Similarity	0.6733	NPC59589
Remote Similarity	0.6705	NPC263058
Remote Similarity	0.6705	NPC165119
Remote Similarity	0.6628	NPC98750
Remote Similarity	0.6625	NPC316445
Remote Similarity	0.6591	NPC271772
Remote Similarity	0.6591	NPC36927
Remote Similarity	0.6556	NPC476523
Remote Similarity	0.6458	NPC470283
Remote Similarity	0.6452	NPC292345
Remote Similarity	0.6447	NPC170172
Remote Similarity	0.6429	NPC315806
Remote Similarity	0.6413	NPC313552
Remote Similarity	0.6413	NPC306838
Remote Similarity	0.6392	NPC330590
Remote Similarity	0.6344	NPC43850
Remote Similarity	0.6344	NPC314408
Remote Similarity	0.6344	NPC123746
Remote Similarity	0.6344	NPC214376
Remote Similarity	0.6344	NPC477060
Remote Similarity	0.6344	NPC470282
Remote Similarity	0.6344	NPC314007
Remote Similarity	0.6329	NPC471419
Remote Similarity	0.6329	NPC163134
Remote Similarity	0.6226	NPC57436
Remote Similarity	0.6226	NPC121479
Remote Similarity	0.622	NPC171850
Remote Similarity	0.6214	NPC322449
Remote Similarity	0.6214	NPC62845
Remote Similarity	0.6214	NPC189854
Remote Similarity	0.6214	NPC92874
Remote Similarity	0.6214	NPC166242
Remote Similarity	0.6211	NPC195969
Remote Similarity	0.6211	NPC176381
Remote Similarity	0.6173	NPC315980
Remote Similarity	0.6154	NPC10897
Remote Similarity	0.6154	NPC325900
Remote Similarity	0.6139	NPC471628
Remote Similarity	0.6139	NPC315036
Remote Similarity	0.6139	NPC56298
Remote Similarity	0.6117	NPC239705
Remote Similarity	0.6117	NPC314413
Remote Similarity	0.6117	NPC314398
Remote Similarity	0.6091	NPC313813
Remote Similarity	0.6082	NPC475603
Remote Similarity	0.6082	NPC61894
Remote Similarity	0.6078	NPC42320
Remote Similarity	0.6078	NPC188453
Remote Similarity	0.6056	NPC321087
Remote Similarity	0.6056	NPC277475
Remote Similarity	0.6024	NPC34291
Remote Similarity	0.6024	NPC126664
Remote Similarity	0.6022	NPC125253
Remote Similarity	0.6022	NPC253975
Remote Similarity	0.6022	NPC192025
Remote Similarity	0.602	NPC315334
Remote Similarity	0.6	NPC69669
Remote Similarity	0.6	NPC150680
Remote Similarity	0.6	NPC475918
Remote Similarity	0.6	NPC218150
Remote Similarity	0.6	NPC2432
Remote Similarity	0.6	NPC306462
Remote Similarity	0.6	NPC22774
Remote Similarity	0.5976	NPC303798
Remote Similarity	0.5976	NPC286851
Remote Similarity	0.5972	NPC14144
Remote Similarity	0.5962	NPC221148
Remote Similarity	0.5957	NPC83839
Remote Similarity	0.5952	NPC268922
Remote Similarity	0.5949	NPC143326
Remote Similarity	0.5946	NPC23134
Remote Similarity	0.5946	NPC124963
Remote Similarity	0.5946	NPC233726
Remote Similarity	0.5915	NPC21209
Remote Similarity	0.5915	NPC92246
Remote Similarity	0.5915	NPC285364
Remote Similarity	0.5915	NPC289758
Remote Similarity	0.5915	NPC199857
Remote Similarity	0.5915	NPC176017
Remote Similarity	0.5915	NPC73906
Remote Similarity	0.5915	NPC69445
Remote Similarity	0.5915	NPC165846
Remote Similarity	0.5915	NPC255377
Remote Similarity	0.589	NPC42503
Remote Similarity	0.589	NPC299781
Remote Similarity	0.589	NPC282143
Remote Similarity	0.589	NPC157193
Remote Similarity	0.5854	NPC142290
Remote Similarity	0.5854	NPC198341
Remote Similarity	0.5854	NPC75435
Remote Similarity	0.5854	NPC471780
Remote Similarity	0.5854	NPC471892
Remote Similarity	0.5854	NPC223386
Remote Similarity	0.5842	NPC313821
Remote Similarity	0.5833	NPC471418
Remote Similarity	0.5823	NPC233364
Remote Similarity	0.5823	NPC471421
Remote Similarity	0.5814	NPC137554
Remote Similarity	0.5814	NPC299603
Remote Similarity	0.5814	NPC255535
Remote Similarity	0.5814	NPC476694
Remote Similarity	0.5814	NPC476695
Remote Similarity	0.5814	NPC285014
Remote Similarity	0.5814	NPC28959
Remote Similarity	0.5814	NPC476696
Remote Similarity	0.5769	NPC293551
Remote Similarity	0.5733	NPC326533
Remote Similarity	0.5714	NPC259586
Remote Similarity	0.5714	NPC303727
Remote Similarity	0.5698	NPC115800
Remote Similarity	0.5698	NPC473710
Remote Similarity	0.5698	NPC475694
Remote Similarity	0.5698	NPC163538
Remote Similarity	0.567	NPC328806
Remote Similarity	0.5667	NPC329077
Remote Similarity	0.5664	NPC470621
Remote Similarity	0.5664	NPC222481
Remote Similarity	0.5663	NPC233034
Remote Similarity	0.5657	NPC43074
Remote Similarity	0.5657	NPC209047
Remote Similarity	0.5657	NPC74672
Remote Similarity	0.5657	NPC242503
Remote Similarity	0.5657	NPC139782
Remote Similarity	0.5641	NPC94319
Remote Similarity	0.5634	NPC70756
Remote Similarity	0.5634	NPC320240
Remote Similarity	0.5625	NPC76726
Remote Similarity	0.5625	NPC193593
Remote Similarity	0.5625	NPC143809
Remote Similarity	0.5625	NPC290106
Remote Similarity	0.561	NPC145627
Remote Similarity	0.56	NPC111567
Remote Similarity	0.56	NPC473581
Remote Similarity	0.56	NPC473950
Remote Similarity	0.56	NPC473604
Remote Similarity	0.56	NPC263545
Remote Similarity	0.56	NPC282705
Remote Similarity	0.56	NPC182632
Remote Similarity	0.56	NPC475125
Remote Similarity	0.56	NPC309898
Remote Similarity	0.56	NPC186840
Remote Similarity	0.56	NPC323574
Remote Similarity	0.56	NPC15851

Drug Structure

NPD9434 OpenBabel08211713352D 23 23 0 0 1 0 0 0 0 0999 V2000 0.8660 4.5000 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 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 1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 N 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 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 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 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 -0.8660 2.5000 0.0000 H 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 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 2 1 1 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 6 0 0 0 5 6 1 0 0 0 0 5 13 1 6 0 0 0 6 14 1 1 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 3 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 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	265.09
ALogP	-1.7399
MLogP	1.24
XLogP	-2.337
HDA	8
HBD	5
Rotatable Bonds	10
TPSA	155.41
RO5 Violation	0