NPASS drugs

Drug Information

Drug ID:	NPD3333
Drug Name:
Molecular Formula:	C19H18N6O5S3
Canonical SMILES:	CO/N=C(/c1csc(=N)[nH]1)C(=NC1C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=Cc1scnc1C)O
Standard InCHI:	"InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13?,17-/m1/s1"
Standard InCHIKey:	KMIPKYQIOVAHOP-JZYNXJEQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3333

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	98046
0.1-0.2	113242
0.2-0.3	423
0.3-0.4	21
0.4-0.5	3
0.5-0.6	4
0.6-0.7	1
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	0.6517	NPC478434
Remote Similarity	0.566	NPC486882
Remote Similarity	0.5408	NPC487962
Remote Similarity	0.5189	NPC485036
Remote Similarity	0.5102	NPC483027

Drug Structure

NPD3333 OpenBabel08211703112D 37 40 0 0 1 0 0 0 0 0999 V2000 -4.6915 2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 -3.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9128 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4347 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -4.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -5.6707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4128 1.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -3.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -1.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -0.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 -0.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 -4.4783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2437 0.0933 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -5.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -3.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 30 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 10 2 0 0 0 0 6 32 1 0 0 0 0 7 21 2 0 0 0 0 7 33 1 0 0 0 0 8 11 2 0 0 0 0 8 21 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 24 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 23 2 3 0 0 0 15 26 1 0 0 0 0 16 25 1 0 0 0 0 16 27 2 0 0 0 0 17 25 1 0 0 0 0 17 31 1 1 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 24 30 1 0 0 0 0 26 36 1 0 0 0 0 29 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000444
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9571074
ChEBI
CAS Number

Drug Properties

Molecular Weight	506.05
ALogP	0.9194
MLogP	2.01
XLogP	2.226
HDA	9
HBD	4
Rotatable Bonds	11
TPSA	239.4
RO5 Violation	0