NPASS drugs

Drug Information

Drug ID:	NPD8072
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(OCC(C)C)O)O)O
Standard InCHI:	"InChI=1S/C37H49N7O9S/c1-22(2)21-53-37(52)39-15-13-31(45)41-29(18-24-20-40-26-12-8-7-11-25(24)26)35(50)42-27(14-16-54-3)34(49)44-30(19-32(46)47)36(51)43-28(33(38)48)17-23-9-5-4-6-10-23/h4-12,20,22,27-30,40H,13-19,21H2,1-3H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t27-,28-,29-,30-/m0/s1"
Standard InCHIKey:	ALXRNCVIQSDJAO-KRCBVYEFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8072

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	115213
0.1-0.2	91988
0.2-0.3	4010
0.3-0.4	480
0.4-0.5	48
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	0.5338	NPC153400

Drug Structure

NPD8072 OpenBabel08211712042D 63 65 0 0 1 0 0 0 0 0999 V2000 -4.5425 -7.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1824 -9.3685 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 -2.8952 -8.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8734 -8.4175 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 -9.1753 -5.1176 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 -10.8226 -4.5823 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 -9.4844 -6.0686 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 -11.4918 -3.8392 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 22 1 0 0 0 0 2 22 1 0 0 0 0 3 54 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 23 2 0 0 0 0 10 23 1 0 0 0 0 11 25 2 0 0 0 0 12 26 2 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 15 39 1 0 0 0 0 16 54 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 32 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 27 14 1 6 0 0 0 27 34 1 0 0 0 0 27 42 1 0 0 0 0 28 17 1 6 0 0 0 28 33 1 0 0 0 0 28 43 1 0 0 0 0 29 18 1 6 0 0 0 29 35 1 0 0 0 0 29 41 1 0 0 0 0 30 19 1 6 0 0 0 30 36 1 0 0 0 0 30 44 1 0 0 0 0 31 41 2 3 0 0 0 31 45 1 0 0 0 0 32 46 2 0 0 0 0 32 47 1 0 0 0 0 33 38 2 0 0 0 0 33 48 1 0 0 0 0 34 44 2 3 0 0 0 34 49 1 0 0 0 0 35 42 2 3 0 0 0 35 50 1 0 0 0 0 36 43 2 3 0 0 0 36 51 1 0 0 0 0 37 39 2 3 0 0 0 37 52 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	DAP000260
DrugBank
ChEMBL
IUPHAR/BPS	870
PharmaGKB
KEGG Drug
PubChem CID	444007
ChEBI
CAS Number

Drug Properties

Molecular Weight	767.33
ALogP	-0.2446
MLogP	3.66
XLogP	6.052
HDA	16
HBD	9
Rotatable Bonds	33
TPSA	294.65
RO5 Violation	4