NPASS drugs

Drug Information

Drug ID:	NPD7765
Drug Name:	insulin receptor activators (oral, diabetes mellitus), ReceptorBio
Molecular Formula:	C33H24Cl2N4O13S4
Canonical SMILES:	O=C(Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)Nc1ccc(c(c1)S(=O)(=O)O)Cl)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)Nc1ccc(c(c1)S(=O)(=O)O)Cl
Standard InCHI:	InChI=1S/C33H24Cl2N4O13S4/c34-27-7-3-21(13-31(27)55(47,48)49)38-53(43,44)23-11-17-9-19(1-5-25(17)29(40)15-23)36-33(42)37-20-2-6-26-18(10-20)12-24(16-30(26)41)54(45,46)39-22-4-8-28(35)32(14-22)56(50,51)52/h1-16,38-41H,(H2,36,37,42)(H,47,48,49)(H,50,51,52)
Standard InCHIKey:	SJIOPXRFHRQRRS-UHFFFAOYSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7765

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	475
0.1-0.2	3603
0.2-0.3	9726
0.3-0.4	10025
0.4-0.5	6616
0.5-0.6	443
0.6-0.7	0
0.7-0.8	2
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
Intermediate Similarity	0.733	NPC322283
Intermediate Similarity	0.7114	NPC288430
Remote Similarity	0.5899	NPC469671
Remote Similarity	0.5899	NPC126676
Remote Similarity	0.5862	NPC25897
Remote Similarity	0.5833	NPC473429
Remote Similarity	0.5787	NPC328590
Remote Similarity	0.5752	NPC276674
Remote Similarity	0.5752	NPC33902
Remote Similarity	0.5751	NPC212163
Remote Similarity	0.5721	NPC477187
Remote Similarity	0.5702	NPC295676
Remote Similarity	0.5702	NPC246700
Remote Similarity	0.5702	NPC320088
Remote Similarity	0.5701	NPC469428
Remote Similarity	0.5696	NPC79213
Remote Similarity	0.5662	NPC208280
Remote Similarity	0.563	NPC244606
Remote Similarity	0.563	NPC156728
Remote Similarity	0.5615	NPC298449
Remote Similarity	0.5607	NPC261388

Drug Structure

NPD7765 OpenBabel08211712032D 64 69 0 0 0 0 0 0 0 0999 V2000 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 8.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 9.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.3301 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 9.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7679 8.0622 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 10.5000 4.3301 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 8.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.4641 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 9.6340 7.5622 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 10.0000 5.1962 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 9.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6340 9.5622 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 10.0000 3.4641 0.0000 C 0 0 0 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 8.7679 9.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6340 10.5622 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6340 6.5622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 6.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3660 5.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4019 8.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0359 10.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4019 10.4282 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 10.5000 6.0622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9019 9.5622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7679 6.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4019 8.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 2 0 0 0 0 2 6 1 0 0 0 0 2 20 2 0 0 0 0 3 7 2 0 0 0 0 3 21 1 0 0 0 0 4 8 2 0 0 0 0 4 22 1 0 0 0 0 5 25 2 0 0 0 0 6 26 2 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 17 2 0 0 0 0 9 19 1 0 0 0 0 10 18 2 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 23 2 0 0 0 0 12 18 1 0 0 0 0 12 24 2 0 0 0 0 13 21 2 0 0 0 0 13 31 1 0 0 0 0 14 22 2 0 0 0 0 14 32 1 0 0 0 0 15 23 1 0 0 0 0 15 29 2 0 0 0 0 16 24 1 0 0 0 0 16 30 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 27 34 1 0 0 0 0 28 32 2 0 0 0 0 28 35 1 0 0 0 0 29 40 1 0 0 0 0 30 41 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 33 42 2 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 38 53 1 0 0 0 0 38 59 1 0 0 0 0 39 54 1 0 0 0 0 39 60 1 0 0 0 0 40 61 1 0 0 0 0 41 62 1 0 0 0 0 43 53 2 0 0 0 0 44 53 2 0 0 0 0 45 54 2 0 0 0 0 46 54 2 0 0 0 0 47 55 1 0 0 0 0 47 63 1 0 0 0 0 48 55 2 0 0 0 0 49 55 2 0 0 0 0 50 56 1 0 0 0 0 50 64 1 0 0 0 0 51 56 2 0 0 0 0 52 56 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000600
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	881.96
ALogP	-3.0157
MLogP	2.56
XLogP	2.394
HDA	15
HBD	8
Rotatable Bonds	18
TPSA	316.19
RO5 Violation	3