NPASS drugs

Drug Information

Drug ID:	NPD2838
Drug Name:
Molecular Formula:	C18H18FN3O4S
Canonical SMILES:	CN1CCN(CC1)C1=C2OCC3=NSC4=C(C(=O)CC(=C1F)C4C23)C(=O)O
Standard InCHI:	InChI=1S/C18H18FN3O4S/c1-21-2-4-22(5-3-21)15-14(19)8-6-10(23)13(18(24)25)17-11(8)12-9(20-27-17)7-26-16(12)15/h11-12H,2-7H2,1H3,(H,24,25)
Standard InCHIKey:	BVTDWOWPDCPIOM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2838

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	63
0.1-0.2	443
0.2-0.3	2305
0.3-0.4	16737
0.4-0.5	10073
0.5-0.6	1264
0.6-0.7	5
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	0.625	NPC133420
Remote Similarity	0.6154	NPC176773
Remote Similarity	0.6032	NPC478233
Remote Similarity	0.6	NPC315765
Remote Similarity	0.6	NPC87919
Remote Similarity	0.5906	NPC265662
Remote Similarity	0.5902	NPC143025
Remote Similarity	0.5896	NPC476290
Remote Similarity	0.5891	NPC244456
Remote Similarity	0.5891	NPC469657
Remote Similarity	0.5857	NPC13351
Remote Similarity	0.5857	NPC477140
Remote Similarity	0.5857	NPC477143
Remote Similarity	0.5846	NPC469598
Remote Similarity	0.5827	NPC476449
Remote Similarity	0.5813	NPC475342
Remote Similarity	0.5809	NPC476269
Remote Similarity	0.5809	NPC469865
Remote Similarity	0.5781	NPC472166
Remote Similarity	0.576	NPC166110
Remote Similarity	0.5758	NPC472616
Remote Similarity	0.5755	NPC476190
Remote Similarity	0.5748	NPC150041
Remote Similarity	0.5746	NPC475150
Remote Similarity	0.5746	NPC220730
Remote Similarity	0.5735	NPC21713
Remote Similarity	0.5735	NPC475608
Remote Similarity	0.5725	NPC471645
Remote Similarity	0.5724	NPC25025
Remote Similarity	0.5724	NPC473249
Remote Similarity	0.5724	NPC475610
Remote Similarity	0.5714	NPC271269
Remote Similarity	0.5714	NPC248193
Remote Similarity	0.5714	NPC472615
Remote Similarity	0.5714	NPC271652
Remote Similarity	0.5705	NPC313348
Remote Similarity	0.5705	NPC475987
Remote Similarity	0.5704	NPC24389
Remote Similarity	0.5691	NPC472614
Remote Similarity	0.5677	NPC193753
Remote Similarity	0.5677	NPC160222
Remote Similarity	0.5676	NPC161644
Remote Similarity	0.5676	NPC120335
Remote Similarity	0.5672	NPC251330
Remote Similarity	0.5659	NPC476344
Remote Similarity	0.5659	NPC241426
Remote Similarity	0.5656	NPC90287
Remote Similarity	0.5649	NPC469851
Remote Similarity	0.5649	NPC175531
Remote Similarity	0.5645	NPC72397
Remote Similarity	0.5645	NPC473658
Remote Similarity	0.5645	NPC26078
Remote Similarity	0.5643	NPC475642
Remote Similarity	0.5641	NPC316324
Remote Similarity	0.563	NPC470535
Remote Similarity	0.5625	NPC777
Remote Similarity	0.5625	NPC31021
Remote Similarity	0.5603	NPC476956
Remote Similarity	0.56	NPC476158
Remote Similarity	0.56	NPC95364
Remote Similarity	0.56	NPC142159
Remote Similarity	0.56	NPC51358
Remote Similarity	0.56	NPC307092

Drug Structure

NPD2838 OpenBabel08211702562D 28 32 0 0 1 0 0 0 0 0999 V2000 6.6287 -2.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0654 -2.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 -1.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1878 -2.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7991 -2.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 -1.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 1.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 -0.0003 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5985 -0.9229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7992 1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -0.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 -1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 0.4769 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.9229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 -1.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9961 -1.3847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 2.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 2.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 1.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 -2.3074 0.0000 O 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 -1.5446 2.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 20 2 0 0 0 0 10 13 1 0 0 0 0 10 23 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 20 27 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001282
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	197271
ChEBI
CAS Number

Drug Properties

Molecular Weight	391.10
ALogP	-0.8586
MLogP	2.45
XLogP	-0.235
HDA	7
HBD	1
Rotatable Bonds	5
TPSA	107.74
RO5 Violation	0