NPASS drugs

Drug Information

Drug ID:	NPD1172
Drug Name:	Aldose reductase inhibitors (diabetes), Pfizer
Molecular Formula:	C13H9ClN2O4S
Canonical SMILES:	Clc1ccc2c(c1)c(C)c(o2)S(=O)(=O)c1ccc(nn1)O
Standard InCHI:	InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)
Standard InCHIKey:	FXFPQPNUMWQRAO-UHFFFAOYSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1172

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	348
0.1-0.2	2537
0.2-0.3	9367
0.3-0.4	3098
0.4-0.5	12324
0.5-0.6	3213
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Remote Similarity	0.6114	NPC477888
Remote Similarity	0.6	NPC194040
Remote Similarity	0.6	NPC149571
Remote Similarity	0.5991	NPC208280
Remote Similarity	0.5929	NPC108847
Remote Similarity	0.5919	NPC471593
Remote Similarity	0.5915	NPC472157
Remote Similarity	0.5904	NPC246214
Remote Similarity	0.5901	NPC232872
Remote Similarity	0.59	NPC62735
Remote Similarity	0.5897	NPC477645
Remote Similarity	0.5885	NPC97746
Remote Similarity	0.5879	NPC471316
Remote Similarity	0.5879	NPC163029
Remote Similarity	0.5874	NPC264400
Remote Similarity	0.5872	NPC269367
Remote Similarity	0.5867	NPC11173
Remote Similarity	0.5855	NPC41382
Remote Similarity	0.5852	NPC280714
Remote Similarity	0.5847	NPC220337
Remote Similarity	0.5826	NPC315631
Remote Similarity	0.5813	NPC477890
Remote Similarity	0.58	NPC35042
Remote Similarity	0.58	NPC472881
Remote Similarity	0.5792	NPC112757
Remote Similarity	0.5785	NPC469439
Remote Similarity	0.5782	NPC473194
Remote Similarity	0.5777	NPC230943
Remote Similarity	0.5774	NPC16066
Remote Similarity	0.5773	NPC222592
Remote Similarity	0.5773	NPC168486
Remote Similarity	0.5762	NPC477889
Remote Similarity	0.5759	NPC238242
Remote Similarity	0.5756	NPC53192
Remote Similarity	0.5753	NPC9475
Remote Similarity	0.5745	NPC193238
Remote Similarity	0.5734	NPC303225
Remote Similarity	0.5728	NPC302181
Remote Similarity	0.5727	NPC472358
Remote Similarity	0.5721	NPC308895
Remote Similarity	0.5714	NPC205372
Remote Similarity	0.5702	NPC247803
Remote Similarity	0.57	NPC98926
Remote Similarity	0.5699	NPC472888
Remote Similarity	0.5694	NPC135325
Remote Similarity	0.5688	NPC68850
Remote Similarity	0.5681	NPC473193
Remote Similarity	0.5679	NPC298436
Remote Similarity	0.5673	NPC210826
Remote Similarity	0.5658	NPC469961
Remote Similarity	0.5656	NPC174760
Remote Similarity	0.5656	NPC150239
Remote Similarity	0.5652	NPC225884
Remote Similarity	0.5649	NPC87413
Remote Similarity	0.5646	NPC12148
Remote Similarity	0.5646	NPC150215
Remote Similarity	0.5646	NPC130581
Remote Similarity	0.5644	NPC278832
Remote Similarity	0.5644	NPC64157
Remote Similarity	0.564	NPC119006
Remote Similarity	0.5636	NPC288943
Remote Similarity	0.5634	NPC1477
Remote Similarity	0.5634	NPC213608
Remote Similarity	0.5633	NPC230403
Remote Similarity	0.5628	NPC141549
Remote Similarity	0.5625	NPC155144
Remote Similarity	0.5622	NPC246381
Remote Similarity	0.5622	NPC265793
Remote Similarity	0.5619	NPC472533
Remote Similarity	0.5616	NPC130976
Remote Similarity	0.5613	NPC23668
Remote Similarity	0.5613	NPC115324
Remote Similarity	0.5613	NPC156244
Remote Similarity	0.5613	NPC193976
Remote Similarity	0.5613	NPC149085
Remote Similarity	0.5611	NPC283152

Drug Structure

NPD1172 OpenBabel08201723592D 22 24 0 0 0 0 0 0 0 0999 V2000 1.7601 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -4.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -5.1369 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 15 16 1 0 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 19 21 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009950
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	324.00
ALogP	0.3467
MLogP	2.01
XLogP	2.086
HDA	4
HBD	1
Rotatable Bonds	5
TPSA	101.67
RO5 Violation	0