NPASS drugs

Drug Information

Drug ID:	NPD6750
Drug Name:	Cp-724714
Molecular Formula:	C27H27N5O3
Canonical SMILES:	COCC(=NC/C=C/c1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)C)Oc1ccc(nc1)C)O
Standard InCHI:	InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+
Standard InCHIKey:	LLVZBTWPGQVVLW-SNAWJCMRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6750

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	483
0.1-0.2	4123
0.2-0.3	8926
0.3-0.4	9184
0.4-0.5	5480
0.5-0.6	2023
0.6-0.7	635
0.7-0.8	36
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
Intermediate Similarity	0.7842	NPC56271
Intermediate Similarity	0.7672	NPC103687
Intermediate Similarity	0.7672	NPC132631
Intermediate Similarity	0.7589	NPC477111
Intermediate Similarity	0.7553	NPC180504
Intermediate Similarity	0.7511	NPC130570
Intermediate Similarity	0.7422	NPC477113
Intermediate Similarity	0.7412	NPC208284
Intermediate Similarity	0.7359	NPC477110
Intermediate Similarity	0.7355	NPC30540
Intermediate Similarity	0.725	NPC160666
Intermediate Similarity	0.7238	NPC314954
Intermediate Similarity	0.7225	NPC264166
Intermediate Similarity	0.7225	NPC274291
Intermediate Similarity	0.7225	NPC118832
Intermediate Similarity	0.7225	NPC165349
Intermediate Similarity	0.7225	NPC329708
Intermediate Similarity	0.7225	NPC47059
Intermediate Similarity	0.72	NPC19872
Intermediate Similarity	0.7173	NPC216612
Intermediate Similarity	0.7166	NPC142385
Intermediate Similarity	0.716	NPC24802
Intermediate Similarity	0.7149	NPC469554
Intermediate Similarity	0.7105	NPC475774
Intermediate Similarity	0.7092	NPC472066
Intermediate Similarity	0.7092	NPC472031
Intermediate Similarity	0.7092	NPC472067
Intermediate Similarity	0.7089	NPC132642
Intermediate Similarity	0.7082	NPC94157
Intermediate Similarity	0.7078	NPC101543
Intermediate Similarity	0.7067	NPC267928
Intermediate Similarity	0.7064	NPC288349
Intermediate Similarity	0.7012	NPC472068
Intermediate Similarity	0.7009	NPC473180
Intermediate Similarity	0.7009	NPC307963
Intermediate Similarity	0.7	NPC285558
Remote Similarity	0.6988	NPC72905
Remote Similarity	0.6983	NPC473185
Remote Similarity	0.6983	NPC476465
Remote Similarity	0.6979	NPC266931
Remote Similarity	0.6979	NPC162530
Remote Similarity	0.6975	NPC193267
Remote Similarity	0.6975	NPC213530
Remote Similarity	0.6967	NPC477112
Remote Similarity	0.6967	NPC475253
Remote Similarity	0.6964	NPC473183
Remote Similarity	0.6957	NPC476138
Remote Similarity	0.6957	NPC245816
Remote Similarity	0.6936	NPC112206
Remote Similarity	0.6936	NPC202605
Remote Similarity	0.6936	NPC26679
Remote Similarity	0.6936	NPC471603
Remote Similarity	0.6926	NPC16452
Remote Similarity	0.6926	NPC476581
Remote Similarity	0.6926	NPC36229
Remote Similarity	0.6923	NPC295228
Remote Similarity	0.6923	NPC123976
Remote Similarity	0.6923	NPC199667
Remote Similarity	0.6923	NPC167860
Remote Similarity	0.6923	NPC290689
Remote Similarity	0.692	NPC170114
Remote Similarity	0.6907	NPC476287
Remote Similarity	0.69	NPC176538
Remote Similarity	0.69	NPC315957
Remote Similarity	0.6883	NPC473184
Remote Similarity	0.688	NPC473181
Remote Similarity	0.6878	NPC470549
Remote Similarity	0.6875	NPC76748
Remote Similarity	0.6872	NPC251090
Remote Similarity	0.687	NPC49547
Remote Similarity	0.6865	NPC208522
Remote Similarity	0.6864	NPC144114
Remote Similarity	0.6863	NPC137353
Remote Similarity	0.6861	NPC254762
Remote Similarity	0.6856	NPC476578
Remote Similarity	0.6856	NPC4071
Remote Similarity	0.6856	NPC287437
Remote Similarity	0.6856	NPC476582
Remote Similarity	0.6851	NPC5145
Remote Similarity	0.6847	NPC20249
Remote Similarity	0.6844	NPC92111
Remote Similarity	0.6842	NPC473182
Remote Similarity	0.6838	NPC287208
Remote Similarity	0.6835	NPC478074
Remote Similarity	0.6833	NPC473179
Remote Similarity	0.6833	NPC250178
Remote Similarity	0.683	NPC230805
Remote Similarity	0.683	NPC472289
Remote Similarity	0.683	NPC296527
Remote Similarity	0.6826	NPC329793
Remote Similarity	0.681	NPC162484
Remote Similarity	0.6809	NPC201697
Remote Similarity	0.6809	NPC185782
Remote Similarity	0.6806	NPC164664
Remote Similarity	0.6803	NPC2497
Remote Similarity	0.6803	NPC470018
Remote Similarity	0.6802	NPC284559
Remote Similarity	0.6798	NPC472434
Remote Similarity	0.6797	NPC31930
Remote Similarity	0.6794	NPC132385
Remote Similarity	0.6793	NPC48353
Remote Similarity	0.6793	NPC251160
Remote Similarity	0.6792	NPC173080
Remote Similarity	0.679	NPC322482
Remote Similarity	0.6787	NPC161887
Remote Similarity	0.6787	NPC477891
Remote Similarity	0.6786	NPC295452
Remote Similarity	0.6786	NPC171393
Remote Similarity	0.6784	NPC226202
Remote Similarity	0.6783	NPC128823
Remote Similarity	0.6778	NPC8022
Remote Similarity	0.6778	NPC470799
Remote Similarity	0.6776	NPC110151
Remote Similarity	0.6776	NPC187145
Remote Similarity	0.6776	NPC74575
Remote Similarity	0.6756	NPC242928
Remote Similarity	0.6752	NPC470164
Remote Similarity	0.6752	NPC323345
Remote Similarity	0.6752	NPC304183
Remote Similarity	0.6749	NPC122463
Remote Similarity	0.6749	NPC118121
Remote Similarity	0.6748	NPC252251
Remote Similarity	0.6743	NPC208060
Remote Similarity	0.674	NPC195268
Remote Similarity	0.674	NPC133140
Remote Similarity	0.6739	NPC72211
Remote Similarity	0.6736	NPC235076
Remote Similarity	0.6723	NPC296482
Remote Similarity	0.6723	NPC193777
Remote Similarity	0.6723	NPC53069
Remote Similarity	0.6723	NPC202768
Remote Similarity	0.6722	NPC23614
Remote Similarity	0.6722	NPC204446
Remote Similarity	0.6722	NPC100079
Remote Similarity	0.6719	NPC270515
Remote Similarity	0.6719	NPC39092
Remote Similarity	0.6712	NPC219963
Remote Similarity	0.6709	NPC475070
Remote Similarity	0.6709	NPC188420
Remote Similarity	0.6709	NPC470930
Remote Similarity	0.6709	NPC470500
Remote Similarity	0.6709	NPC11464
Remote Similarity	0.6708	NPC310118
Remote Similarity	0.6707	NPC141053
Remote Similarity	0.6707	NPC255800
Remote Similarity	0.6707	NPC96584
Remote Similarity	0.6706	NPC471614
Remote Similarity	0.6706	NPC477861
Remote Similarity	0.6697	NPC476686
Remote Similarity	0.6697	NPC476688
Remote Similarity	0.6697	NPC105758
Remote Similarity	0.6695	NPC291535
Remote Similarity	0.6695	NPC471080
Remote Similarity	0.6695	NPC475910
Remote Similarity	0.6695	NPC271215
Remote Similarity	0.6695	NPC149471
Remote Similarity	0.6695	NPC469592
Remote Similarity	0.6695	NPC475085
Remote Similarity	0.6695	NPC475112
Remote Similarity	0.6694	NPC201508
Remote Similarity	0.6694	NPC477531
Remote Similarity	0.6693	NPC316756
Remote Similarity	0.6682	NPC278874
Remote Similarity	0.6681	NPC472111
Remote Similarity	0.6681	NPC242923
Remote Similarity	0.6681	NPC121772
Remote Similarity	0.6681	NPC476106
Remote Similarity	0.668	NPC471891
Remote Similarity	0.668	NPC469727
Remote Similarity	0.6667	NPC477533
Remote Similarity	0.6667	NPC473186
Remote Similarity	0.6667	NPC26850
Remote Similarity	0.6667	NPC214980
Remote Similarity	0.6667	NPC223427
Remote Similarity	0.6654	NPC472435
Remote Similarity	0.6653	NPC209174
Remote Similarity	0.6653	NPC316981
Remote Similarity	0.6653	NPC313189
Remote Similarity	0.6652	NPC232727
Remote Similarity	0.6652	NPC13880
Remote Similarity	0.6652	NPC70259
Remote Similarity	0.6651	NPC177404
Remote Similarity	0.6641	NPC150447
Remote Similarity	0.6639	NPC477532
Remote Similarity	0.6637	NPC266551
Remote Similarity	0.6636	NPC312872
Remote Similarity	0.6627	NPC477806
Remote Similarity	0.6627	NPC477795
Remote Similarity	0.6627	NPC477805
Remote Similarity	0.6627	NPC477796
Remote Similarity	0.6626	NPC46451
Remote Similarity	0.6626	NPC308906
Remote Similarity	0.6623	NPC70956
Remote Similarity	0.6623	NPC243834
Remote Similarity	0.662	NPC118511
Remote Similarity	0.6614	NPC477066
Remote Similarity	0.6614	NPC217554
Remote Similarity	0.6614	NPC39370
Remote Similarity	0.6612	NPC476041
Remote Similarity	0.6612	NPC473513

Drug Structure

NPD6750 OpenBabel08211710072D 37 40 0 0 0 0 0 0 0 0999 V2000 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.5000 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 2.5981 3.5000 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 0.8660 3.5000 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 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 5.1962 6.0000 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 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 2.5981 0.5000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 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 6.5000 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 3.4641 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 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 -0.0000 -0.0000 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 4.3301 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 20 1 0 0 0 0 6 9 2 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 21 2 0 0 0 0 9 22 1 0 0 0 0 10 24 1 0 0 0 0 11 25 2 0 0 0 0 12 28 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 23 1 0 0 0 0 15 22 2 0 0 0 0 15 29 1 0 0 0 0 16 26 1 0 0 0 0 16 34 1 0 0 0 0 17 30 2 0 0 0 0 17 31 1 0 0 0 0 18 25 1 0 0 0 0 19 29 2 0 0 0 0 21 32 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 30 1 0 0 0 0 25 35 1 0 0 0 0 26 28 2 3 0 0 0 26 33 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000345
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9874913
ChEBI
CAS Number

Drug Properties

Molecular Weight	469.21
ALogP	0.427
MLogP	3.55
XLogP	4.899
HDA	7
HBD	2
Rotatable Bonds	13
TPSA	101.75
RO5 Violation	0