NPASS drugs

Drug Information

Drug ID:	NPD4315
Drug Name:	Diflomotecan
Molecular Formula:	C21H16F2N2O4
Canonical SMILES:	CC[C@@]1(O)CC(=O)OCc2c1cc1c3nc4cc(F)c(cc4cc3Cn1c2=O)F
Standard InCHI:	InChI=1S/C21H16F2N2O4/c1-2-21(28)7-18(26)29-9-12-13(21)5-17-19-11(8-25(17)20(12)27)3-10-4-14(22)15(23)6-16(10)24-19/h3-6,28H,2,7-9H2,1H3/t21-/m1/s1
Standard InCHIKey:	LFQCJSBXBZRMTN-OAQYLSRUSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4315

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	190
0.1-0.2	1163
0.2-0.3	5626
0.3-0.4	13708
0.4-0.5	6753
0.5-0.6	2088
0.6-0.7	1250
0.7-0.8	101
0.8-0.85	4
0.85-0.9	6
0.9-0.95	1
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	0.9045	NPC129909
High Similarity	0.892	NPC470003
High Similarity	0.8851	NPC14325
High Similarity	0.8851	NPC28848
High Similarity	0.882	NPC311858
High Similarity	0.8722	NPC61435
High Similarity	0.8703	NPC192674
Intermediate Similarity	0.8223	NPC151781
Intermediate Similarity	0.8223	NPC74562
Intermediate Similarity	0.8223	NPC316181
Intermediate Similarity	0.802	NPC477548
Intermediate Similarity	0.798	NPC128115
Intermediate Similarity	0.7653	NPC241024
Intermediate Similarity	0.7647	NPC24864
Intermediate Similarity	0.7617	NPC55493
Intermediate Similarity	0.7461	NPC175474
Intermediate Similarity	0.7459	NPC65080
Intermediate Similarity	0.7426	NPC277350
Intermediate Similarity	0.7424	NPC102008
Intermediate Similarity	0.7411	NPC245916
Intermediate Similarity	0.7409	NPC472323
Intermediate Similarity	0.736	NPC220151
Intermediate Similarity	0.736	NPC19692
Intermediate Similarity	0.7333	NPC281094
Intermediate Similarity	0.7313	NPC471944
Intermediate Similarity	0.7282	NPC63199
Intermediate Similarity	0.7282	NPC196251
Intermediate Similarity	0.7282	NPC111602
Intermediate Similarity	0.7282	NPC102338
Intermediate Similarity	0.7277	NPC15840
Intermediate Similarity	0.7268	NPC66210
Intermediate Similarity	0.7263	NPC326575
Intermediate Similarity	0.7257	NPC238499
Intermediate Similarity	0.7254	NPC472119
Intermediate Similarity	0.725	NPC212213
Intermediate Similarity	0.725	NPC52557
Intermediate Similarity	0.725	NPC239954
Intermediate Similarity	0.724	NPC113626
Intermediate Similarity	0.7222	NPC198673
Intermediate Similarity	0.7216	NPC472107
Intermediate Similarity	0.7216	NPC79062
Intermediate Similarity	0.7211	NPC24594
Intermediate Similarity	0.7211	NPC472122
Intermediate Similarity	0.7202	NPC472104
Intermediate Similarity	0.7188	NPC91179
Intermediate Similarity	0.7179	NPC478077
Intermediate Similarity	0.7178	NPC49196
Intermediate Similarity	0.7178	NPC313985
Intermediate Similarity	0.7178	NPC312870
Intermediate Similarity	0.7178	NPC199851
Intermediate Similarity	0.7178	NPC81654
Intermediate Similarity	0.7178	NPC79129
Intermediate Similarity	0.7178	NPC214428
Intermediate Similarity	0.7178	NPC195461
Intermediate Similarity	0.7178	NPC254240
Intermediate Similarity	0.7178	NPC128265
Intermediate Similarity	0.7178	NPC249150
Intermediate Similarity	0.7178	NPC294909
Intermediate Similarity	0.7173	NPC234987
Intermediate Similarity	0.7166	NPC470509
Intermediate Similarity	0.7165	NPC258480
Intermediate Similarity	0.7164	NPC168911
Intermediate Similarity	0.7158	NPC469938
Intermediate Similarity	0.7157	NPC314333
Intermediate Similarity	0.7151	NPC478186
Intermediate Similarity	0.7151	NPC478182
Intermediate Similarity	0.7143	NPC477979
Intermediate Similarity	0.7136	NPC474905
Intermediate Similarity	0.7128	NPC280290
Intermediate Similarity	0.7121	NPC473763
Intermediate Similarity	0.7121	NPC472097
Intermediate Similarity	0.7121	NPC117244
Intermediate Similarity	0.71	NPC474121
Intermediate Similarity	0.7098	NPC187827
Intermediate Similarity	0.7098	NPC472105
Intermediate Similarity	0.7097	NPC478185
Intermediate Similarity	0.7097	NPC194881
Intermediate Similarity	0.7095	NPC470440
Intermediate Similarity	0.7087	NPC314855
Intermediate Similarity	0.7087	NPC313345
Intermediate Similarity	0.7087	NPC315638
Intermediate Similarity	0.7087	NPC313796
Intermediate Similarity	0.7085	NPC472113
Intermediate Similarity	0.7079	NPC50503
Intermediate Similarity	0.7079	NPC474916
Intermediate Similarity	0.7077	NPC228835
Intermediate Similarity	0.7073	NPC476115
Intermediate Similarity	0.7065	NPC79356
Intermediate Similarity	0.7065	NPC102592
Intermediate Similarity	0.7053	NPC315545
Intermediate Similarity	0.7053	NPC314297
Intermediate Similarity	0.7048	NPC475778
Intermediate Similarity	0.7042	NPC82070
Intermediate Similarity	0.7039	NPC314648
Intermediate Similarity	0.7033	NPC314834
Intermediate Similarity	0.7031	NPC84347
Intermediate Similarity	0.7027	NPC299594
Intermediate Similarity	0.7026	NPC143533
Intermediate Similarity	0.7026	NPC472108
Intermediate Similarity	0.7026	NPC472110
Intermediate Similarity	0.7026	NPC472109
Intermediate Similarity	0.7026	NPC139291
Intermediate Similarity	0.7024	NPC162730
Intermediate Similarity	0.7022	NPC277157
Intermediate Similarity	0.7016	NPC161861
Intermediate Similarity	0.7015	NPC57994
Intermediate Similarity	0.7015	NPC289299
Intermediate Similarity	0.7014	NPC317752
Intermediate Similarity	0.7011	NPC470507
Intermediate Similarity	0.7009	NPC52254
Intermediate Similarity	0.7005	NPC238457
Intermediate Similarity	0.7005	NPC90415
Remote Similarity	0.6995	NPC211997
Remote Similarity	0.699	NPC203635
Remote Similarity	0.6989	NPC293487
Remote Similarity	0.6986	NPC478158
Remote Similarity	0.6985	NPC472112
Remote Similarity	0.6985	NPC329858
Remote Similarity	0.6981	NPC478157
Remote Similarity	0.6976	NPC300183
Remote Similarity	0.6971	NPC53344
Remote Similarity	0.6968	NPC8104
Remote Similarity	0.6968	NPC478184
Remote Similarity	0.6967	NPC318299
Remote Similarity	0.6963	NPC174788
Remote Similarity	0.6963	NPC281049
Remote Similarity	0.6959	NPC248462
Remote Similarity	0.6959	NPC12649
Remote Similarity	0.6959	NPC11126
Remote Similarity	0.6954	NPC133003
Remote Similarity	0.6952	NPC234999
Remote Similarity	0.6948	NPC476114
Remote Similarity	0.6943	NPC134586
Remote Similarity	0.6942	NPC295898
Remote Similarity	0.6942	NPC474116
Remote Similarity	0.694	NPC472435
Remote Similarity	0.6939	NPC243058
Remote Similarity	0.6919	NPC194040
Remote Similarity	0.6916	NPC312645
Remote Similarity	0.6912	NPC478141
Remote Similarity	0.6905	NPC469743
Remote Similarity	0.6904	NPC21429
Remote Similarity	0.6897	NPC472116
Remote Similarity	0.6895	NPC478183
Remote Similarity	0.6891	NPC329688
Remote Similarity	0.6891	NPC189812
Remote Similarity	0.6887	NPC472098
Remote Similarity	0.6887	NPC264176
Remote Similarity	0.6885	NPC37548
Remote Similarity	0.6884	NPC17059
Remote Similarity	0.6881	NPC475271
Remote Similarity	0.6878	NPC271797
Remote Similarity	0.6878	NPC271734
Remote Similarity	0.6878	NPC476118
Remote Similarity	0.6878	NPC21174
Remote Similarity	0.6875	NPC158129
Remote Similarity	0.6875	NPC6982
Remote Similarity	0.6872	NPC133261
Remote Similarity	0.6872	NPC270009
Remote Similarity	0.6872	NPC219336
Remote Similarity	0.6869	NPC152768
Remote Similarity	0.6869	NPC148183
Remote Similarity	0.6862	NPC81229
Remote Similarity	0.6862	NPC255229
Remote Similarity	0.6859	NPC317430
Remote Similarity	0.6853	NPC470205
Remote Similarity	0.6853	NPC159125
Remote Similarity	0.6851	NPC472436
Remote Similarity	0.685	NPC46413
Remote Similarity	0.6849	NPC473449
Remote Similarity	0.6847	NPC294693
Remote Similarity	0.6847	NPC14288
Remote Similarity	0.6845	NPC470497
Remote Similarity	0.6842	NPC475841
Remote Similarity	0.6842	NPC317373
Remote Similarity	0.6842	NPC474145
Remote Similarity	0.6839	NPC34508
Remote Similarity	0.6839	NPC472123
Remote Similarity	0.6837	NPC469896
Remote Similarity	0.6834	NPC17273
Remote Similarity	0.6834	NPC94752
Remote Similarity	0.6834	NPC141612
Remote Similarity	0.6834	NPC135601
Remote Similarity	0.6832	NPC472292
Remote Similarity	0.6828	NPC471458
Remote Similarity	0.6827	NPC200836
Remote Similarity	0.6827	NPC53144
Remote Similarity	0.6823	NPC32534
Remote Similarity	0.6823	NPC91895
Remote Similarity	0.6821	NPC15573
Remote Similarity	0.6821	NPC183662
Remote Similarity	0.6821	NPC217372
Remote Similarity	0.682	NPC472099
Remote Similarity	0.682	NPC272174
Remote Similarity	0.6818	NPC24370
Remote Similarity	0.6818	NPC319232
Remote Similarity	0.6816	NPC104483
Remote Similarity	0.6816	NPC89987
Remote Similarity	0.6814	NPC472293
Remote Similarity	0.6814	NPC470784

Drug Structure

NPD4315 OpenBabel08211705262D 30 34 0 0 1 0 0 0 0 0999 V2000 0.7539 2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 2.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5162 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1934 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 1.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1930 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 1.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4344 -0.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0322 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3542 0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 1.5722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9119 -0.5067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9115 1.4777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5158 1.4533 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 4.8150 0.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 -1.4843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 2.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 -0.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 3.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 14 2 0 0 0 0 5 13 1 0 0 0 0 5 17 2 0 0 0 0 6 15 2 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 11 19 2 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 18 29 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 27 2 0 0 0 0 21 2 1 1 0 0 0 21 28 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001563
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	398.11
ALogP	-0.5928
MLogP	2.89
XLogP	1.403
HDA	6
HBD	1
Rotatable Bonds	5
TPSA	79.73
RO5 Violation	0