NPASS drugs

Drug Information

Drug ID:	NPD4241
Drug Name:	NOV-205
Molecular Formula:	C20H32N6O12S2
Canonical SMILES:	OC(=O)CN=C([C@@H](N=C(CC[C@@H](C(=O)O)N)[O-])CSSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)O
Standard InCHI:	"InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-1/t9-,10-,11-,12-/m0/s1"
Standard InCHIKey:	YPZRWBKMTBYPTK-BJDJZHNGSA-M
Max Developmental Stage:	Registered
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4241

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	176245
0.1-0.2	34666
0.2-0.3	746
0.3-0.4	63
0.4-0.5	10
0.5-0.6	6
0.6-0.7	2
0.7-0.8	0
0.8-0.85	2
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	0.8333	NPC126779
Intermediate Similarity	0.8333	NPC168718
Remote Similarity	0.6852	NPC319046
Remote Similarity	0.6792	NPC129497
Remote Similarity	0.5932	NPC250563
Remote Similarity	0.5741	NPC38183
Remote Similarity	0.5636	NPC174304
Remote Similarity	0.5636	NPC325597
Remote Similarity	0.52	NPC235493
Remote Similarity	0.5072	NPC108908

Drug Structure

NPD4241 OpenBabel08211704332D 51 50 0 0 1 0 0 0 0 0999 V2000 -10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 16 1 0 0 0 0 6 24 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 1 1 6 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 10 2 1 1 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 11 7 1 1 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 8 1 1 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 13 25 2 3 0 0 0 13 27 1 0 0 0 0 14 26 2 3 0 0 0 14 28 1 0 0 0 0 15 29 2 0 0 0 0 15 30 1 0 0 0 0 16 31 2 0 0 0 0 16 32 1 0 0 0 0 17 23 2 3 0 0 0 17 33 1 0 0 0 0 18 24 2 3 0 0 0 18 34 1 0 0 0 0 19 35 2 0 0 0 0 19 36 1 0 0 0 0 20 37 2 0 0 0 0 20 38 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 28 45 1 0 0 0 0 30 46 1 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 34 49 1 0 0 0 0 36 50 1 0 0 0 0 38 51 1 0 0 0 0 39 40 1 0 0 0 0 M CHG 1 27 -1 M END $$$$

External Identifiers

TTD	DIB004952
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	611.14
ALogP	-3.7972
MLogP	1.46
XLogP	-6.118
HDA	18
HBD	9
Rotatable Bonds	31
TPSA	385.03
RO5 Violation	3