NPASS drugs

Drug Information

Drug ID:	NPD8073
Drug Name:	Pentagastrin
Molecular Formula:	C37H49N7O9S
Canonical SMILES:	CSCC[C@@H](C(=N[C@H](C(=N[C@H](C(=N)O)Cc1ccccc1)O)CC(=O)O)O)N=C([C@H](Cc1c[nH]c2c1cccc2)N=C(CCN=C(OC(C)(C)C)O)O)O
Standard InCHI:	"InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1"
Standard InCHIKey:	NEYNJQRKHLUJRU-DZUOILHNSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8073

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	117437
0.1-0.2	89924
0.2-0.3	3807
0.3-0.4	525
0.4-0.5	46
0.5-0.6	1
0.6-0.7	0
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5342	NPC153400

Drug Structure

NPD8073 OpenBabel08211712042D 63 65 0 0 1 0 0 0 0 0999 V2000 3.6384 -8.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 -7.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 -8.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 0.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2775 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2557 -0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6084 -0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5647 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 -1.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 -4.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 -5.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 -1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2046 -2.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6010 -2.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8956 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 -3.3349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5355 -3.4234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6884 -1.9680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9100 -3.7507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3283 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2701 -2.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8445 -4.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 -4.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8882 -3.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 -8.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8226 -4.5823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -6.0995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 -2.7111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 -3.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5573 -3.2155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2409 -4.4938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 -3.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2483 -2.2644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9611 -1.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1753 -5.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5936 -5.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -1.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1972 -4.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 -7.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 -7.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9830 -0.8975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1316 -5.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -4.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6303 -0.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4844 -6.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9026 -5.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 -0.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5281 -5.6528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -8.7448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 54 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 24 2 0 0 0 0 13 25 2 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 16 39 1 0 0 0 0 17 54 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 31 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 40 1 0 0 0 0 26 15 1 1 0 0 0 26 33 1 0 0 0 0 26 42 1 0 0 0 0 27 18 1 1 0 0 0 27 32 1 0 0 0 0 27 43 1 0 0 0 0 28 19 1 1 0 0 0 28 34 1 0 0 0 0 28 41 1 0 0 0 0 29 20 1 1 0 0 0 29 35 1 0 0 0 0 29 44 1 0 0 0 0 30 41 2 3 0 0 0 30 45 1 0 0 0 0 31 46 2 0 0 0 0 31 47 1 0 0 0 0 32 38 2 0 0 0 0 32 48 1 0 0 0 0 33 44 2 3 0 0 0 33 49 1 0 0 0 0 34 42 2 3 0 0 0 34 50 1 0 0 0 0 35 43 2 3 0 0 0 35 51 1 0 0 0 0 36 39 2 3 0 0 0 36 52 1 0 0 0 0 36 53 1 0 0 0 0 37 53 1 0 0 0 0 38 55 1 0 0 0 0 40 56 1 0 0 0 0 45 57 1 0 0 0 0 47 58 1 0 0 0 0 48 59 1 0 0 0 0 49 60 1 0 0 0 0 50 61 1 0 0 0 0 51 62 1 0 0 0 0 52 63 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001170
DrugBank	DB00183
ChEMBL	CHEMBL1328
IUPHAR/BPS
PharmaGKB	PA450849
KEGG Drug	D01631
PubChem CID	0
ChEBI	31974
CAS Number	5534-95-2

Drug Properties

Molecular Weight	767.33
ALogP	0.2045
MLogP	3.66
XLogP	6.274
HDA	16
HBD	9
Rotatable Bonds	33
TPSA	294.65
RO5 Violation	4