NPASS drugs

Drug Information

Drug ID:	NPD3921
Drug Name:	Papaveretum
Molecular Formula:	C20H21NO4.C18H21NO3.C17H19NO3.3ClH
Canonical SMILES:	O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O.COc1ccc2c3c1OC1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C.COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC.Cl.Cl.Cl
Standard InCHI:	InChI=1S/C20H21NO4.C18H21NO3.C17H19NO3.3ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;;;/h5-8,10-12H,9H2,1-4H3;3-6,11-13,17,20H,7-9H2,1-2H3;2-5,10-11,13,16,19-20H,6-8H2,1H3;3*1H/t;11-,12+,13-,17?,18-;10-,11+,13-,16-,17-;;;/m.00.../s1
Standard InCHIKey:	LGFMXOTUSSVQJV-LYAFVJFSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3921

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	410
0.1-0.2	1880
0.2-0.3	10163
0.3-0.4	2410
0.4-0.5	9971
0.5-0.6	3928
0.6-0.7	1722
0.7-0.8	342
0.8-0.85	29
0.85-0.9	17
0.9-0.95	13
0.95-1	5

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC195268
High Similarity	1.0	NPC133140
High Similarity	0.9548	NPC476582
High Similarity	0.9548	NPC4071
High Similarity	0.9548	NPC476578
High Similarity	0.9392	NPC36229
High Similarity	0.9392	NPC16452
High Similarity	0.9392	NPC476581
High Similarity	0.9385	NPC477019
High Similarity	0.9227	NPC31930

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD3921 OpenBabel08211704332D 74 81 0 0 1 0 0 0 0 0999 V2000 0.4628 -6.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4785 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8754 -0.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 -4.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 -5.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 -4.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 -5.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 -3.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 -3.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8754 -3.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 -3.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 -3.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 -3.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 -3.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -4.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -3.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8754 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 -4.6279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 -5.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 -3.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6769 -1.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 -0.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4041 -5.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0384 -0.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3947 -1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3947 -5.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1566 -5.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1566 -1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3947 -3.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8709 -3.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6328 -3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3947 -2.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3947 -4.3455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6328 -3.9056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9186 -5.2253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9186 -1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1566 -3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9186 -2.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9186 -4.3455 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.1566 -3.9056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8709 -4.3455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6805 -5.6652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6805 -1.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6581 -3.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 -11.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 -8.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 -11.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 -7.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 -12.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 -9.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 -9.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 -9.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 -9.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 -10.8245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6915 -10.3846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9773 -8.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9773 -11.7043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2154 -9.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9773 -9.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9773 -10.8245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2154 -10.3846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9296 -10.8245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 -7.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 -12.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7168 -9.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 -2.1769 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.4041 -7.5908 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.3297 -7.5908 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.4059 -5.1673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0971 -6.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 -11.6463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 26 44 1 0 0 0 0 27 46 1 0 0 0 0 28 31 2 0 0 0 0 28 35 1 0 0 0 0 29 30 2 0 0 0 0 29 36 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 33 1 0 0 0 0 33 44 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 36 37 1 0 0 0 0 36 43 1 1 0 0 0 37 34 1 6 0 0 0 37 44 1 0 0 0 0 38 42 1 0 0 0 0 38 45 1 1 0 0 0 39 41 2 0 0 0 0 39 46 1 0 0 0 0 40 41 1 0 0 0 0 40 43 1 0 0 0 0 41 47 1 0 0 0 0 42 43 1 0 0 0 0 42 47 1 0 0 0 0 43 32 1 6 0 0 0 45 72 1 0 0 0 0 48 65 1 0 0 0 0 49 51 2 0 0 0 0 49 56 1 0 0 0 0 50 52 2 0 0 0 0 50 57 1 0 0 0 0 51 59 1 0 0 0 0 52 60 1 0 0 0 0 53 54 1 0 0 0 0 54 65 1 0 0 0 0 55 56 1 0 0 0 0 56 61 2 0 0 0 0 57 58 1 0 0 0 0 57 64 1 1 0 0 0 58 55 1 6 0 0 0 58 65 1 0 0 0 0 59 62 2 0 0 0 0 59 66 1 0 0 0 0 60 63 1 0 0 0 0 60 67 1 1 0 0 0 61 62 1 0 0 0 0 61 64 1 0 0 0 0 62 68 1 0 0 0 0 63 64 1 1 0 0 0 63 68 1 0 0 0 0 64 53 1 6 0 0 0 66 73 1 0 0 0 0 67 74 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	339.15
ALogP	0.114
MLogP	3.11
XLogP	3.363
HDA	1
HBD	0
Rotatable Bonds	10
TPSA	49.81
RO5 Violation	0