NPASS drugs

Drug Information

Drug ID:	NPD7181
Drug Name:	Edotecarin
Molecular Formula:	C29H28N4O11
Canonical SMILES:	OCC(Nn1c(=O)c2c(c1=O)c1c(c3c2c2ccc(cc2n3[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[nH]c2c1ccc(c2)O)CO
Standard InCHI:	InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17-,24-,25+,26-,29-/m1/s1
Standard InCHIKey:	QMVPQBFHUJZJCS-NTKFZFFISA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7181

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	433
0.1-0.2	2083
0.2-0.3	9435
0.3-0.4	7113
0.4-0.5	8805
0.5-0.6	1975
0.6-0.7	962
0.7-0.8	74
0.8-0.85	8
0.85-0.9	2
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	0.8735	NPC107836
High Similarity	0.8566	NPC472207
Intermediate Similarity	0.8403	NPC45048
Intermediate Similarity	0.8365	NPC279589
Intermediate Similarity	0.832	NPC472846
Intermediate Similarity	0.8245	NPC132329
Intermediate Similarity	0.8101	NPC472843
Intermediate Similarity	0.8063	NPC160898
Intermediate Similarity	0.8046	NPC1203
Intermediate Similarity	0.8015	NPC472842
Intermediate Similarity	0.7889	NPC472845
Intermediate Similarity	0.764	NPC313884
Intermediate Similarity	0.764	NPC98371
Intermediate Similarity	0.7623	NPC294620
Intermediate Similarity	0.7592	NPC31700
Intermediate Similarity	0.7539	NPC325976
Intermediate Similarity	0.7435	NPC89549
Intermediate Similarity	0.74	NPC264285
Intermediate Similarity	0.7399	NPC478009
Intermediate Similarity	0.7383	NPC326363
Intermediate Similarity	0.7336	NPC94428
Intermediate Similarity	0.7336	NPC263937
Intermediate Similarity	0.7318	NPC470784
Intermediate Similarity	0.7299	NPC315467
Intermediate Similarity	0.7283	NPC16352
Intermediate Similarity	0.728	NPC184680
Intermediate Similarity	0.7276	NPC194740
Intermediate Similarity	0.7273	NPC478010
Intermediate Similarity	0.7269	NPC478006
Intermediate Similarity	0.7252	NPC470785
Intermediate Similarity	0.7249	NPC314882
Intermediate Similarity	0.7241	NPC473187
Intermediate Similarity	0.7234	NPC260909
Intermediate Similarity	0.7218	NPC178858
Intermediate Similarity	0.7218	NPC469734
Intermediate Similarity	0.7214	NPC195788
Intermediate Similarity	0.7214	NPC237901
Intermediate Similarity	0.7181	NPC472844
Intermediate Similarity	0.718	NPC78609
Intermediate Similarity	0.7175	NPC473800
Intermediate Similarity	0.7143	NPC478011
Intermediate Similarity	0.7132	NPC24370
Intermediate Similarity	0.7132	NPC319232
Intermediate Similarity	0.7126	NPC321592
Intermediate Similarity	0.7126	NPC469594
Intermediate Similarity	0.7126	NPC303658
Intermediate Similarity	0.7126	NPC54803
Intermediate Similarity	0.7117	NPC314176
Intermediate Similarity	0.7115	NPC322064
Intermediate Similarity	0.7099	NPC323752
Intermediate Similarity	0.7094	NPC477861
Intermediate Similarity	0.7092	NPC23294
Intermediate Similarity	0.7088	NPC474701
Intermediate Similarity	0.7085	NPC189079
Intermediate Similarity	0.7085	NPC153400
Intermediate Similarity	0.7072	NPC39370
Intermediate Similarity	0.7068	NPC475844
Intermediate Similarity	0.7061	NPC473186
Intermediate Similarity	0.7059	NPC244543
Intermediate Similarity	0.7052	NPC303951
Intermediate Similarity	0.705	NPC227824
Intermediate Similarity	0.705	NPC223409
Intermediate Similarity	0.705	NPC322135
Intermediate Similarity	0.705	NPC95240
Intermediate Similarity	0.7048	NPC67401
Intermediate Similarity	0.704	NPC39679
Intermediate Similarity	0.704	NPC210828
Intermediate Similarity	0.704	NPC86834
Intermediate Similarity	0.7037	NPC63971
Intermediate Similarity	0.7037	NPC91868
Intermediate Similarity	0.7036	NPC471080
Intermediate Similarity	0.7036	NPC469592
Intermediate Similarity	0.7024	NPC9894
Intermediate Similarity	0.7021	NPC478012
Intermediate Similarity	0.702	NPC293151
Intermediate Similarity	0.702	NPC472285
Intermediate Similarity	0.7019	NPC15801
Intermediate Similarity	0.7019	NPC28945
Intermediate Similarity	0.7014	NPC315634
Intermediate Similarity	0.7014	NPC100734
Intermediate Similarity	0.7014	NPC88923
Intermediate Similarity	0.7011	NPC100547
Intermediate Similarity	0.7011	NPC33949
Intermediate Similarity	0.7004	NPC81175
Remote Similarity	0.6992	NPC474183
Remote Similarity	0.6992	NPC101350
Remote Similarity	0.6988	NPC51388
Remote Similarity	0.6985	NPC133609
Remote Similarity	0.6982	NPC258048
Remote Similarity	0.6981	NPC57453
Remote Similarity	0.698	NPC330009
Remote Similarity	0.698	NPC183407
Remote Similarity	0.6973	NPC118559
Remote Similarity	0.6973	NPC473185
Remote Similarity	0.6973	NPC261251
Remote Similarity	0.6973	NPC34580
Remote Similarity	0.6973	NPC124920
Remote Similarity	0.6973	NPC304307
Remote Similarity	0.697	NPC323198
Remote Similarity	0.6967	NPC195314
Remote Similarity	0.6961	NPC471303
Remote Similarity	0.6958	NPC14288
Remote Similarity	0.6957	NPC284685
Remote Similarity	0.6955	NPC285343
Remote Similarity	0.6955	NPC6786
Remote Similarity	0.6955	NPC473183
Remote Similarity	0.6955	NPC235685
Remote Similarity	0.6953	NPC314056
Remote Similarity	0.6953	NPC305984
Remote Similarity	0.6953	NPC312645
Remote Similarity	0.695	NPC162748
Remote Similarity	0.695	NPC220851
Remote Similarity	0.6949	NPC165964
Remote Similarity	0.6938	NPC150239
Remote Similarity	0.6935	NPC214142
Remote Similarity	0.6935	NPC227908
Remote Similarity	0.6932	NPC244741
Remote Similarity	0.6932	NPC270918
Remote Similarity	0.6932	NPC207686
Remote Similarity	0.6929	NPC41679
Remote Similarity	0.6929	NPC82472
Remote Similarity	0.6923	NPC473188
Remote Similarity	0.692	NPC470500
Remote Similarity	0.692	NPC477633
Remote Similarity	0.6918	NPC132385
Remote Similarity	0.6917	NPC477549
Remote Similarity	0.6914	NPC3207
Remote Similarity	0.6906	NPC284888
Remote Similarity	0.6897	NPC476818
Remote Similarity	0.6892	NPC207620
Remote Similarity	0.689	NPC87413
Remote Similarity	0.6882	NPC252251
Remote Similarity	0.688	NPC473184
Remote Similarity	0.6879	NPC478013
Remote Similarity	0.6877	NPC99891
Remote Similarity	0.6873	NPC276657
Remote Similarity	0.6873	NPC132642
Remote Similarity	0.6871	NPC191489
Remote Similarity	0.6869	NPC169716
Remote Similarity	0.6866	NPC131486
Remote Similarity	0.6863	NPC208522
Remote Similarity	0.6861	NPC181081
Remote Similarity	0.686	NPC247803
Remote Similarity	0.6859	NPC63109
Remote Similarity	0.6857	NPC152620
Remote Similarity	0.6856	NPC315499
Remote Similarity	0.685	NPC5145
Remote Similarity	0.6846	NPC60621
Remote Similarity	0.6842	NPC220852
Remote Similarity	0.6842	NPC473182
Remote Similarity	0.6836	NPC89508
Remote Similarity	0.6832	NPC21638
Remote Similarity	0.6832	NPC179287
Remote Similarity	0.683	NPC477531
Remote Similarity	0.683	NPC474688
Remote Similarity	0.6823	NPC53534
Remote Similarity	0.6818	NPC253580
Remote Similarity	0.6818	NPC274640
Remote Similarity	0.6816	NPC245055
Remote Similarity	0.6816	NPC33064
Remote Similarity	0.6813	NPC471891
Remote Similarity	0.6812	NPC329982
Remote Similarity	0.6811	NPC469589
Remote Similarity	0.6809	NPC478157
Remote Similarity	0.6808	NPC174760
Remote Similarity	0.6808	NPC323969
Remote Similarity	0.6808	NPC14686
Remote Similarity	0.6806	NPC202503
Remote Similarity	0.6801	NPC284141
Remote Similarity	0.68	NPC14812
Remote Similarity	0.6798	NPC249583
Remote Similarity	0.6794	NPC229893
Remote Similarity	0.6792	NPC209174
Remote Similarity	0.679	NPC473312
Remote Similarity	0.6787	NPC478080
Remote Similarity	0.6782	NPC477532
Remote Similarity	0.678	NPC476492
Remote Similarity	0.678	NPC470126
Remote Similarity	0.6779	NPC473105
Remote Similarity	0.6777	NPC475666
Remote Similarity	0.6769	NPC269270
Remote Similarity	0.6765	NPC470900
Remote Similarity	0.6758	NPC82370
Remote Similarity	0.6758	NPC294375
Remote Similarity	0.6757	NPC27041
Remote Similarity	0.6755	NPC471762
Remote Similarity	0.6752	NPC218388
Remote Similarity	0.6747	NPC306376
Remote Similarity	0.6747	NPC472284
Remote Similarity	0.6746	NPC165599
Remote Similarity	0.6746	NPC53144
Remote Similarity	0.6745	NPC162860
Remote Similarity	0.6743	NPC477533
Remote Similarity	0.6743	NPC86078
Remote Similarity	0.674	NPC81939
Remote Similarity	0.6732	NPC283117
Remote Similarity	0.6732	NPC4687
Remote Similarity	0.6732	NPC183777
Remote Similarity	0.6731	NPC174788
Remote Similarity	0.6729	NPC272549

Drug Structure

NPD7181 OpenBabel08211711362D 54 60 0 0 1 0 0 0 0 0999 V2000 1.1841 -3.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8293 3.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 -3.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 2.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 -2.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 2.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1876 -1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7056 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -1.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 -3.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 3.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 -2.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 1.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 -1.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 2.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -0.2104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8553 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -0.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0194 -0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 0.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.5418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3543 1.5043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3644 1.7146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6084 -0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 0.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1837 -0.9204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 0.0448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 1.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 0.0448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6936 -2.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2117 -1.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2927 -1.3832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 -3.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 4.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 0.3314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 2.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 2.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9212 -1.6982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 1.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 -0.4205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6934 0.9213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7057 -2.5845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2237 -1.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 -0.6311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 -4.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0532 5.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 1.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0214 2.0461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 3.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 12 2 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 31 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 30 1 0 0 0 0 16 32 1 0 0 0 0 17 9 1 6 0 0 0 17 24 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 1 0 0 0 25 26 1 0 0 0 0 25 40 1 6 0 0 0 26 29 1 0 0 0 0 26 41 1 1 0 0 0 27 33 1 0 0 0 0 27 42 2 0 0 0 0 28 33 1 0 0 0 0 28 43 2 0 0 0 0 29 32 1 6 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 33 1 0 0 0 0 31 46 1 0 0 0 0 34 47 1 0 0 0 0 35 48 1 0 0 0 0 36 49 1 0 0 0 0 37 50 1 0 0 0 0 38 51 1 0 0 0 0 39 52 1 0 0 0 0 40 53 1 0 0 0 0 41 54 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002115
DrugBank	DB04882
ChEMBL	CHEMBL435191
IUPHAR/BPS
PharmaGKB
KEGG Drug	D03954
PubChem CID
ChEBI
CAS Number	174402-32-5

Drug Properties

Molecular Weight	608.18
ALogP	-5.5074
MLogP	3
XLogP	-0.837
HDA	13
HBD	10
Rotatable Bonds	14
TPSA	241.2
RO5 Violation	2