NPASS drugs

Drug Information

Drug ID:	NPD3083
Drug Name:
Molecular Formula:	C18H24N5O8P
Canonical SMILES:	CCCC(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2N=C(CCC)[O-]
Standard InCHI:	InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/p-1/t10-,14-,15-,18-/m1/s1
Standard InCHIKey:	CJGYSWNGNKCJSB-YVLZZHOMSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3083

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	368
0.1-0.2	16894
0.2-0.3	9881
0.3-0.4	2937
0.4-0.5	629
0.5-0.6	80
0.6-0.7	25
0.7-0.8	43
0.8-0.85	21
0.85-0.9	12
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	0.8758	NPC302778
High Similarity	0.8758	NPC212551
High Similarity	0.8701	NPC174802
High Similarity	0.8645	NPC224076
High Similarity	0.8636	NPC164952
High Similarity	0.8636	NPC130586
High Similarity	0.8627	NPC85689
High Similarity	0.8627	NPC185991
High Similarity	0.8627	NPC211025
High Similarity	0.859	NPC226245
High Similarity	0.8571	NPC321814
High Similarity	0.8506	NPC161224
Intermediate Similarity	0.8471	NPC316618
Intermediate Similarity	0.8438	NPC323091
Intermediate Similarity	0.8431	NPC121222
Intermediate Similarity	0.8366	NPC309832
Intermediate Similarity	0.8301	NPC189068
Intermediate Similarity	0.8253	NPC326529
Intermediate Similarity	0.8247	NPC219313
Intermediate Similarity	0.8235	NPC21448
Intermediate Similarity	0.8235	NPC156461
Intermediate Similarity	0.8235	NPC107374
Intermediate Similarity	0.8204	NPC319100
Intermediate Similarity	0.8204	NPC189261
Intermediate Similarity	0.8204	NPC324198
Intermediate Similarity	0.8182	NPC164665
Intermediate Similarity	0.8129	NPC269827
Intermediate Similarity	0.8121	NPC326082
Intermediate Similarity	0.811	NPC261595
Intermediate Similarity	0.8105	NPC229974
Intermediate Similarity	0.8061	NPC321458
Intermediate Similarity	0.8061	NPC324033
Intermediate Similarity	0.8023	NPC24589
Intermediate Similarity	0.7987	NPC207633
Intermediate Similarity	0.7974	NPC317821
Intermediate Similarity	0.7974	NPC161659
Intermediate Similarity	0.7974	NPC209525
Intermediate Similarity	0.7901	NPC239737
Intermediate Similarity	0.7892	NPC325906
Intermediate Similarity	0.7886	NPC282458
Intermediate Similarity	0.7886	NPC78941
Intermediate Similarity	0.7875	NPC472816
Intermediate Similarity	0.7871	NPC314152
Intermediate Similarity	0.7831	NPC324484
Intermediate Similarity	0.7798	NPC290959
Intermediate Similarity	0.7683	NPC313754
Intermediate Similarity	0.7683	NPC311197
Intermediate Similarity	0.7683	NPC54320
Intermediate Similarity	0.7622	NPC52238
Intermediate Similarity	0.7578	NPC136349
Intermediate Similarity	0.7564	NPC129756
Intermediate Similarity	0.7531	NPC150853
Intermediate Similarity	0.7439	NPC328479
Intermediate Similarity	0.7425	NPC195140
Intermediate Similarity	0.7423	NPC326694
Intermediate Similarity	0.7414	NPC313897
Intermediate Similarity	0.7389	NPC30326
Intermediate Similarity	0.7372	NPC320818
Intermediate Similarity	0.734	NPC5802
Intermediate Similarity	0.7329	NPC89147
Intermediate Similarity	0.7329	NPC274384
Intermediate Similarity	0.7302	NPC157821
Intermediate Similarity	0.7287	NPC276373
Intermediate Similarity	0.7284	NPC232408
Intermediate Similarity	0.7284	NPC64705
Intermediate Similarity	0.7278	NPC33996
Intermediate Similarity	0.7267	NPC211820
Intermediate Similarity	0.7267	NPC251233
Intermediate Similarity	0.7222	NPC177169
Intermediate Similarity	0.7222	NPC317746
Intermediate Similarity	0.716	NPC318590
Intermediate Similarity	0.7143	NPC186619
Intermediate Similarity	0.7126	NPC321052
Intermediate Similarity	0.7093	NPC14590
Intermediate Similarity	0.7059	NPC93365
Intermediate Similarity	0.7011	NPC313514
Remote Similarity	0.6832	NPC61198
Remote Similarity	0.677	NPC262926
Remote Similarity	0.6605	NPC319221
Remote Similarity	0.6587	NPC74306
Remote Similarity	0.6587	NPC315642
Remote Similarity	0.6571	NPC107160
Remote Similarity	0.6557	NPC21461
Remote Similarity	0.6543	NPC324009
Remote Similarity	0.6522	NPC246193
Remote Similarity	0.6389	NPC158055
Remote Similarity	0.6374	NPC168702
Remote Similarity	0.6374	NPC125659
Remote Similarity	0.6319	NPC33382
Remote Similarity	0.6278	NPC321393
Remote Similarity	0.6216	NPC222174
Remote Similarity	0.617	NPC164845
Remote Similarity	0.6121	NPC104011
Remote Similarity	0.6111	NPC180493
Remote Similarity	0.6111	NPC248007
Remote Similarity	0.6107	NPC174114
Remote Similarity	0.6107	NPC87981
Remote Similarity	0.6093	NPC476564
Remote Similarity	0.6085	NPC250178
Remote Similarity	0.6027	NPC160666
Remote Similarity	0.6023	NPC470139
Remote Similarity	0.5967	NPC472833
Remote Similarity	0.5952	NPC57279
Remote Similarity	0.5951	NPC109322
Remote Similarity	0.5943	NPC89139
Remote Similarity	0.5941	NPC470140
Remote Similarity	0.5926	NPC139776
Remote Similarity	0.5912	NPC472834
Remote Similarity	0.5906	NPC470141
Remote Similarity	0.5901	NPC327579
Remote Similarity	0.587	NPC18308
Remote Similarity	0.587	NPC472832
Remote Similarity	0.5797	NPC103388
Remote Similarity	0.5796	NPC4837
Remote Similarity	0.5796	NPC312187
Remote Similarity	0.5795	NPC217656
Remote Similarity	0.5747	NPC210947
Remote Similarity	0.5747	NPC296437
Remote Similarity	0.5744	NPC473585
Remote Similarity	0.5714	NPC470266
Remote Similarity	0.5677	NPC18335
Remote Similarity	0.5667	NPC244700
Remote Similarity	0.565	NPC476433
Remote Similarity	0.565	NPC476528
Remote Similarity	0.5647	NPC287876
Remote Similarity	0.5628	NPC265111
Remote Similarity	0.5618	NPC476522
Remote Similarity	0.5618	NPC476520
Remote Similarity	0.5618	NPC476013
Remote Similarity	0.5618	NPC474986
Remote Similarity	0.5611	NPC476408

Drug Structure

NPD3083 OpenBabel08211702562D 33 36 0 0 1 0 0 0 0 0999 V2000 8.5744 -4.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 4.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7823 -3.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 3.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0392 -3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 2.9543 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 5.3939 -2.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8587 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2471 -2.0292 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 5.8097 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5529 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8587 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3450 -2.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6508 -2.2872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5039 -1.3601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1981 -1.7202 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3448 1.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 O 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 2.6831 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 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 5 1 0 0 0 0 4 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 28 1 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 21 2 0 0 0 0 9 23 1 0 0 0 0 10 7 1 6 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 22 2 3 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 1 0 0 0 15 18 1 0 0 0 0 15 30 1 1 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 23 1 6 0 0 0 18 29 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 27 32 2 0 0 0 0 28 32 1 0 0 0 0 31 32 1 0 0 0 0 M CHG 1 24 -1 M END $$$$

External Identifiers

TTD	DNAP001559
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23663967
ChEBI
CAS Number

Drug Properties

Molecular Weight	468.13
ALogP	-1.65
MLogP	1.9
XLogP	0.046
HDA	13
HBD	1
Rotatable Bonds	12
TPSA	180.12
RO5 Violation	1