NPASS drugs

Drug Information

Drug ID:	NPD3200
Drug Name:
Molecular Formula:	C18H35N3O12
Canonical SMILES:	NC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)N)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI:	"InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/t4-,5+,6-,7-,8-,9-,10+,11+,12-,13-,14-,15+,16-,17-,18-/m1/s1"
Standard InCHIKey:	NZCOZAMBHLSNDW-GUKOCFKPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3200

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	134755
0.1-0.2	59657
0.2-0.3	14755
0.3-0.4	2320
0.4-0.5	233
0.5-0.6	8
0.6-0.7	2
0.7-0.8	7
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
Intermediate Similarity	0.7917	NPC43850
Intermediate Similarity	0.7917	NPC485811
Intermediate Similarity	0.7917	NPC505645
Intermediate Similarity	0.7917	NPC599806
Intermediate Similarity	0.717	NPC477060
Intermediate Similarity	0.717	NPC506438
Intermediate Similarity	0.717	NPC608466
Remote Similarity	0.6604	NPC552436
Remote Similarity	0.625	NPC605029
Remote Similarity	0.5745	NPC505651
Remote Similarity	0.5439	NPC495214
Remote Similarity	0.5439	NPC552868
Remote Similarity	0.5439	NPC611754
Remote Similarity	0.52	NPC83248
Remote Similarity	0.5167	NPC523807
Remote Similarity	0.5094	NPC70574
Remote Similarity	0.5094	NPC560817

Drug Structure

NPD3200 OpenBabel08211702562D 47 49 0 0 1 0 0 0 0 0999 V2000 -0.8487 -3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 -2.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -2.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0922 -2.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.9800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9409 -2.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8487 1.4700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9409 -1.4700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6974 0.9800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0922 -0.9800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6974 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8487 -1.4700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6974 -1.9600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.9600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2435 -1.4700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8487 -0.4900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9409 -4.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -3.4300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -3.4300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 -2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 -0.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 1.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 -0.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -0.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 -2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 -0.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -1.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 -3.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 -5.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -4.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -4.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6383 -2.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6383 -1.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 0.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 0.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 19 1 0 0 0 0 3 22 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 1 0 0 0 5 16 1 0 0 0 0 5 21 1 1 0 0 0 6 2 1 6 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 7 3 1 6 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 1 0 0 0 9 11 1 0 0 0 0 9 24 1 1 0 0 0 10 12 1 0 0 0 0 10 25 1 6 0 0 0 11 13 1 0 0 0 0 11 26 1 6 0 0 0 12 17 1 0 0 0 0 12 27 1 1 0 0 0 13 18 1 0 0 0 0 13 28 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 1 0 0 0 15 32 1 6 0 0 0 16 33 1 6 0 0 0 17 30 1 0 0 0 0 17 32 1 1 0 0 0 18 31 1 0 0 0 0 18 33 1 1 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010893
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3040841
ChEBI
CAS Number

Drug Properties

Molecular Weight	485.22
ALogP	-7.2041
MLogP	1.79
XLogP	-5.419
HDA	15
HBD	11
Rotatable Bonds	17
TPSA	276.82
RO5 Violation	2