NPASS drugs

Drug Information

Drug ID:	NPD7895
Drug Name:	BN-50726
Molecular Formula:	C34H48ClN5O2S2
Canonical SMILES:	CCCCCCCCCCCCCCCCS(=O)(=O)N1CCc2c(C1)sc1c2C(=NCc2n1c(C)nn2)c1ccccc1Cl
Standard InCHI:	InChI=1S/C34H48ClN5O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-44(41,42)39-22-21-28-30(25-39)43-34-32(28)33(27-19-16-17-20-29(27)35)36-24-31-38-37-26(2)40(31)34/h16-17,19-20H,3-15,18,21-25H2,1-2H3
Standard InCHIKey:	XYNVFDKKFDLTPP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7895

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	888
0.1-0.2	11330
0.2-0.3	13448
0.3-0.4	2957
0.4-0.5	1975
0.5-0.6	289
0.6-0.7	3
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 Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.638	NPC469308
Remote Similarity	0.6244	NPC471609
Remote Similarity	0.619	NPC317054
Remote Similarity	0.589	NPC49051
Remote Similarity	0.5885	NPC315822
Remote Similarity	0.5865	NPC477591
Remote Similarity	0.5829	NPC32002
Remote Similarity	0.5829	NPC315348
Remote Similarity	0.5797	NPC476297
Remote Similarity	0.578	NPC164228
Remote Similarity	0.5754	NPC39092
Remote Similarity	0.5742	NPC316910
Remote Similarity	0.5728	NPC40070
Remote Similarity	0.5728	NPC148592
Remote Similarity	0.5721	NPC476219
Remote Similarity	0.5707	NPC114209
Remote Similarity	0.5699	NPC75999
Remote Similarity	0.5686	NPC204141
Remote Similarity	0.5674	NPC476103
Remote Similarity	0.5673	NPC161108
Remote Similarity	0.5642	NPC315715
Remote Similarity	0.5622	NPC314557
Remote Similarity	0.5611	NPC47596
Remote Similarity	0.5602	NPC91895

Drug Structure

NPD7895 OpenBabel08211712032D 44 48 0 0 0 0 0 0 0 0999 V2000 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 3.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 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 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -2.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7209 -3.3329 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 3.3862 -1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2091 0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 2.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3673 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0253 -2.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 1.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6905 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0064 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 -0.3745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4715 2.2177 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 4.9254 1.7408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 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 3.1691 1.6092 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 19 27 2 0 0 0 0 20 29 2 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 39 1 0 0 0 0 23 44 1 0 0 0 0 24 31 1 0 0 0 0 24 36 1 0 0 0 0 25 30 1 0 0 0 0 25 39 1 0 0 0 0 26 37 2 0 0 0 0 26 40 1 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 29 35 1 0 0 0 0 30 43 1 0 0 0 0 31 38 2 0 0 0 0 31 40 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 36 2 0 0 0 0 34 40 1 0 0 0 0 34 43 1 0 0 0 0 37 38 1 0 0 0 0 39 44 1 0 0 0 0 41 44 2 0 0 0 0 42 44 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007860
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	657.29
ALogP	-3.5456
MLogP	4.1
XLogP	11.431
HDA	7
HBD	0
Rotatable Bonds	20
TPSA	116.55
RO5 Violation	2