NPASS drugs

Drug Information

Drug ID:	NPD1775
Drug Name:
Molecular Formula:	C15H22N4O3
Canonical SMILES:	CCCn1cnc2c1c(=O)n(CCCCC(=O)C)c(=O)n2C
Standard InCHI:	InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
Standard InCHIKey:	RBQOQRRFDPXAGN-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1775

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	358
0.1-0.2	24607
0.2-0.3	3188
0.3-0.4	2217
0.4-0.5	333
0.5-0.6	154
0.6-0.7	18
0.7-0.8	6
0.8-0.85	6
0.85-0.9	3
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
High Similarity	0.8879	NPC256849
High Similarity	0.8618	NPC109322
High Similarity	0.8548	NPC180493
Intermediate Similarity	0.8403	NPC303899
Intermediate Similarity	0.8209	NPC226184
Intermediate Similarity	0.8209	NPC76544
Intermediate Similarity	0.8209	NPC167285
Intermediate Similarity	0.8145	NPC252603
Intermediate Similarity	0.8083	NPC47936
Intermediate Similarity	0.7823	NPC148385
Intermediate Similarity	0.7769	NPC75131
Intermediate Similarity	0.7638	NPC158847
Intermediate Similarity	0.7422	NPC278549
Intermediate Similarity	0.7347	NPC321052
Intermediate Similarity	0.7054	NPC199790
Remote Similarity	0.696	NPC476099
Remote Similarity	0.6935	NPC476561
Remote Similarity	0.6645	NPC326694
Remote Similarity	0.6562	NPC476562
Remote Similarity	0.6512	NPC119133
Remote Similarity	0.6231	NPC10466
Remote Similarity	0.6226	NPC472833
Remote Similarity	0.6207	NPC246193
Remote Similarity	0.6202	NPC174114
Remote Similarity	0.6202	NPC87981
Remote Similarity	0.6159	NPC317821
Remote Similarity	0.6111	NPC472832
Remote Similarity	0.6111	NPC18308
Remote Similarity	0.6107	NPC320818
Remote Similarity	0.6061	NPC476564
Remote Similarity	0.6053	NPC209525
Remote Similarity	0.6053	NPC161659
Remote Similarity	0.6048	NPC290959
Remote Similarity	0.5987	NPC210947
Remote Similarity	0.5986	NPC104011
Remote Similarity	0.5985	NPC41958
Remote Similarity	0.5974	NPC314152
Remote Similarity	0.5974	NPC229974
Remote Similarity	0.5965	NPC164845
Remote Similarity	0.5962	NPC189068
Remote Similarity	0.596	NPC470141
Remote Similarity	0.5928	NPC325906
Remote Similarity	0.5924	NPC309832
Remote Similarity	0.5924	NPC219313
Remote Similarity	0.5921	NPC33996
Remote Similarity	0.5897	NPC156461
Remote Similarity	0.5897	NPC21448
Remote Similarity	0.5897	NPC107374
Remote Similarity	0.5894	NPC470140
Remote Similarity	0.5882	NPC470139
Remote Similarity	0.5882	NPC129756
Remote Similarity	0.5868	NPC324484
Remote Similarity	0.586	NPC164665
Remote Similarity	0.5849	NPC136349
Remote Similarity	0.5839	NPC470138
Remote Similarity	0.5828	NPC126634
Remote Similarity	0.5823	NPC269827
Remote Similarity	0.5796	NPC89139
Remote Similarity	0.5786	NPC121222
Remote Similarity	0.5782	NPC144223
Remote Similarity	0.5776	NPC161224
Remote Similarity	0.5767	NPC60537
Remote Similarity	0.5753	NPC248007
Remote Similarity	0.5741	NPC328479
Remote Similarity	0.5732	NPC217656
Remote Similarity	0.5725	NPC312187
Remote Similarity	0.5725	NPC4837
Remote Similarity	0.5704	NPC18335
Remote Similarity	0.5697	NPC239737
Remote Similarity	0.5695	NPC57279
Remote Similarity	0.5679	NPC185991
Remote Similarity	0.5679	NPC211025
Remote Similarity	0.5679	NPC85689
Remote Similarity	0.5677	NPC296437
Remote Similarity	0.5672	NPC273327
Remote Similarity	0.5671	NPC174802
Remote Similarity	0.5663	NPC195140
Remote Similarity	0.5655	NPC470142
Remote Similarity	0.5644	NPC207633
Remote Similarity	0.5644	NPC321814
Remote Similarity	0.5644	NPC472816
Remote Similarity	0.5641	NPC286696
Remote Similarity	0.5641	NPC470266
Remote Similarity	0.5625	NPC327579
Remote Similarity	0.5621	NPC262926
Remote Similarity	0.561	NPC302778
Remote Similarity	0.561	NPC130586
Remote Similarity	0.561	NPC164952
Remote Similarity	0.561	NPC212551
Remote Similarity	0.5602	NPC226245
Remote Similarity	0.5602	NPC93365

Drug Structure

NPD1775 OpenBabel08211701082D 22 23 0 0 0 0 0 0 0 0999 V2000 1.3448 1.7953 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 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 2.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 2.9921 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 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 2.6831 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 11 1 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 20 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001490
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	4938
ChEBI
CAS Number

Drug Properties

Molecular Weight	306.17
ALogP	-1.6443
MLogP	2.34
XLogP	0.677
HDA	7
HBD	0
Rotatable Bonds	10
TPSA	75.51
RO5 Violation	0