NPASS drugs

Drug Information

Drug ID:	NPD5905
Drug Name:	Cudc-101
Molecular Formula:	C24H26N4O4
Canonical SMILES:	ON=C(CCCCCCOc1cc2c(ncnc2cc1OC)Nc1cccc(c1)C#C)O
Standard InCHI:	InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27)
Standard InCHIKey:	PLIVFNIUGLLCEK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5905

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	3821
0.2-0.3	9266
0.3-0.4	6572
0.4-0.5	7868
0.5-0.6	2241
0.6-0.7	581
0.7-0.8	57
0.8-0.85	1
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	0.8498	NPC56271
Intermediate Similarity	0.7623	NPC472067
Intermediate Similarity	0.7623	NPC472031
Intermediate Similarity	0.7623	NPC472066
Intermediate Similarity	0.7613	NPC472068
Intermediate Similarity	0.7544	NPC162530
Intermediate Similarity	0.7467	NPC266931
Intermediate Similarity	0.7424	NPC316981
Intermediate Similarity	0.7414	NPC173080
Intermediate Similarity	0.7411	NPC135887
Intermediate Similarity	0.7411	NPC199277
Intermediate Similarity	0.7404	NPC130570
Intermediate Similarity	0.7321	NPC315957
Intermediate Similarity	0.7318	NPC195268
Intermediate Similarity	0.7318	NPC133140
Intermediate Similarity	0.7296	NPC473513
Intermediate Similarity	0.7292	NPC160666
Intermediate Similarity	0.7273	NPC202605
Intermediate Similarity	0.7273	NPC112206
Intermediate Similarity	0.7269	NPC36229
Intermediate Similarity	0.7269	NPC16452
Intermediate Similarity	0.7269	NPC476581
Intermediate Similarity	0.7254	NPC30540
Intermediate Similarity	0.7234	NPC308906
Intermediate Similarity	0.723	NPC312872
Intermediate Similarity	0.7222	NPC144114
Intermediate Similarity	0.72	NPC476582
Intermediate Similarity	0.72	NPC476578
Intermediate Similarity	0.72	NPC4071
Intermediate Similarity	0.7198	NPC48353
Intermediate Similarity	0.7149	NPC162484
Intermediate Similarity	0.7143	NPC280272
Intermediate Similarity	0.7137	NPC31930
Intermediate Similarity	0.7131	NPC51854
Intermediate Similarity	0.713	NPC193777
Intermediate Similarity	0.7119	NPC473822
Intermediate Similarity	0.7118	NPC285558
Intermediate Similarity	0.7112	NPC290689
Intermediate Similarity	0.7102	NPC295228
Intermediate Similarity	0.7093	NPC234197
Intermediate Similarity	0.7092	NPC9729
Intermediate Similarity	0.7091	NPC204385
Intermediate Similarity	0.7074	NPC223427
Intermediate Similarity	0.7069	NPC201697
Intermediate Similarity	0.7051	NPC53069
Intermediate Similarity	0.7051	NPC202768
Intermediate Similarity	0.7051	NPC296482
Intermediate Similarity	0.7026	NPC475910
Intermediate Similarity	0.7026	NPC18348
Intermediate Similarity	0.7017	NPC193267
Intermediate Similarity	0.7017	NPC213530
Intermediate Similarity	0.7009	NPC164664
Intermediate Similarity	0.7009	NPC208284
Intermediate Similarity	0.7	NPC477805
Intermediate Similarity	0.7	NPC477796
Intermediate Similarity	0.7	NPC118121
Intermediate Similarity	0.7	NPC477795
Intermediate Similarity	0.7	NPC477806
Remote Similarity	0.6996	NPC252251
Remote Similarity	0.6992	NPC235076
Remote Similarity	0.6991	NPC251090
Remote Similarity	0.6986	NPC477891
Remote Similarity	0.6983	NPC313189
Remote Similarity	0.6982	NPC66083
Remote Similarity	0.6978	NPC307963
Remote Similarity	0.6975	NPC100079
Remote Similarity	0.6975	NPC23614
Remote Similarity	0.6975	NPC204446
Remote Similarity	0.6966	NPC188420
Remote Similarity	0.6966	NPC219664
Remote Similarity	0.6957	NPC475085
Remote Similarity	0.6957	NPC291535
Remote Similarity	0.6957	NPC475112
Remote Similarity	0.6953	NPC303374
Remote Similarity	0.6953	NPC476465
Remote Similarity	0.6949	NPC469592
Remote Similarity	0.6949	NPC478074
Remote Similarity	0.6949	NPC149471
Remote Similarity	0.6949	NPC471080
Remote Similarity	0.6949	NPC271215
Remote Similarity	0.6948	NPC41501
Remote Similarity	0.6947	NPC131017
Remote Similarity	0.6946	NPC250178
Remote Similarity	0.6944	NPC208060
Remote Similarity	0.6943	NPC329747
Remote Similarity	0.6943	NPC477019
Remote Similarity	0.694	NPC476106
Remote Similarity	0.6939	NPC201508
Remote Similarity	0.6939	NPC477531
Remote Similarity	0.693	NPC72211
Remote Similarity	0.6914	NPC214980
Remote Similarity	0.6913	NPC232727
Remote Similarity	0.6909	NPC206201
Remote Similarity	0.6907	NPC203168
Remote Similarity	0.6907	NPC96405
Remote Similarity	0.6907	NPC171409
Remote Similarity	0.6906	NPC254762
Remote Similarity	0.6904	NPC469594
Remote Similarity	0.6898	NPC209174
Remote Similarity	0.6898	NPC476686
Remote Similarity	0.6898	NPC476688
Remote Similarity	0.6898	NPC105758
Remote Similarity	0.6894	NPC167860
Remote Similarity	0.6894	NPC123976
Remote Similarity	0.6886	NPC70956
Remote Similarity	0.6886	NPC243834
Remote Similarity	0.6885	NPC187145
Remote Similarity	0.6884	NPC278874
Remote Similarity	0.6883	NPC96584
Remote Similarity	0.6883	NPC66815
Remote Similarity	0.6883	NPC255800
Remote Similarity	0.6875	NPC230805
Remote Similarity	0.6875	NPC46451
Remote Similarity	0.6872	NPC326634
Remote Similarity	0.687	NPC176538
Remote Similarity	0.6867	NPC472111
Remote Similarity	0.6867	NPC473183
Remote Similarity	0.686	NPC122463
Remote Similarity	0.6855	NPC277351
Remote Similarity	0.6851	NPC469589
Remote Similarity	0.6849	NPC283152
Remote Similarity	0.6847	NPC62069
Remote Similarity	0.6846	NPC174049
Remote Similarity	0.6844	NPC76748
Remote Similarity	0.6844	NPC200888
Remote Similarity	0.6842	NPC70259
Remote Similarity	0.6838	NPC135549
Remote Similarity	0.6835	NPC251160
Remote Similarity	0.6832	NPC132385
Remote Similarity	0.6828	NPC279401
Remote Similarity	0.6828	NPC79293
Remote Similarity	0.6824	NPC270515
Remote Similarity	0.6822	NPC11464
Remote Similarity	0.682	NPC170114
Remote Similarity	0.6816	NPC110151
Remote Similarity	0.6815	NPC473182
Remote Similarity	0.6814	NPC92111
Remote Similarity	0.68	NPC296527
Remote Similarity	0.6798	NPC205934
Remote Similarity	0.6798	NPC43787
Remote Similarity	0.6797	NPC329793
Remote Similarity	0.6795	NPC470164
Remote Similarity	0.6795	NPC323345
Remote Similarity	0.6793	NPC242923
Remote Similarity	0.6787	NPC473184
Remote Similarity	0.6784	NPC99666
Remote Similarity	0.6778	NPC470549
Remote Similarity	0.6776	NPC224632
Remote Similarity	0.6771	NPC84478
Remote Similarity	0.6767	NPC267423
Remote Similarity	0.6765	NPC471603
Remote Similarity	0.6753	NPC287437
Remote Similarity	0.6752	NPC47059
Remote Similarity	0.6752	NPC274291
Remote Similarity	0.6752	NPC329708
Remote Similarity	0.6752	NPC264166
Remote Similarity	0.6752	NPC118832
Remote Similarity	0.6752	NPC165349
Remote Similarity	0.6749	NPC310118
Remote Similarity	0.6749	NPC60621
Remote Similarity	0.6749	NPC477532
Remote Similarity	0.6743	NPC258773
Remote Similarity	0.6739	NPC474188
Remote Similarity	0.6739	NPC153042
Remote Similarity	0.6737	NPC470931
Remote Similarity	0.6736	NPC236668
Remote Similarity	0.6726	NPC176127
Remote Similarity	0.6724	NPC121772
Remote Similarity	0.6721	NPC471762
Remote Similarity	0.672	NPC208898
Remote Similarity	0.6714	NPC26850
Remote Similarity	0.6708	NPC477533
Remote Similarity	0.6708	NPC146976
Remote Similarity	0.6707	NPC132631
Remote Similarity	0.6707	NPC103687
Remote Similarity	0.6706	NPC284141
Remote Similarity	0.6698	NPC177404
Remote Similarity	0.6696	NPC194967
Remote Similarity	0.6695	NPC476044
Remote Similarity	0.6695	NPC470586
Remote Similarity	0.6694	NPC469792
Remote Similarity	0.6693	NPC171393
Remote Similarity	0.6693	NPC39092
Remote Similarity	0.6693	NPC295452
Remote Similarity	0.6681	NPC5145
Remote Similarity	0.6681	NPC471304
Remote Similarity	0.6681	NPC475070
Remote Similarity	0.668	NPC473185
Remote Similarity	0.668	NPC157931
Remote Similarity	0.668	NPC477110
Remote Similarity	0.6667	NPC35761
Remote Similarity	0.6667	NPC17565
Remote Similarity	0.6667	NPC188400
Remote Similarity	0.6667	NPC477111
Remote Similarity	0.6667	NPC6786
Remote Similarity	0.6654	NPC217554
Remote Similarity	0.6653	NPC12100
Remote Similarity	0.6653	NPC476997
Remote Similarity	0.6653	NPC237978
Remote Similarity	0.6653	NPC304183

Drug Structure

NPD5905 OpenBabel08211708292D 35 37 0 0 0 0 0 0 0 0999 V2000 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 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 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 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 4.3301 -1.5000 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 6.9282 -5.0000 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 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 0.0000 -3.0000 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 2.5981 -0.5000 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 0.8660 -3.5000 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 7.7942 -4.5000 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 -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 7.7942 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 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 9.5263 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 0 0 0 0 2 31 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 23 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 28 2 3 0 0 0 23 29 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 33 1 0 0 0 0 28 30 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002259
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24756910
ChEBI
CAS Number

Drug Properties

Molecular Weight	434.20
ALogP	-1.1649
MLogP	3.22
XLogP	4.95
HDA	4
HBD	3
Rotatable Bonds	14
TPSA	109.09
RO5 Violation	1