NPASS drugs

Drug Information

Drug ID:	NPD7573
Drug Name:	atiratecan
Molecular Formula:	C31H34N6O6
Canonical SMILES:	CCCCCn1cnc2c3c1c1Cn4c(c1nc3ccc2)cc1c(c4=O)COC(=O)[C@@]1(CC)OC(=O)CN(C(=O)CN)C
Standard InCHI:	InChI=1S/C31H34N6O6/c1-4-6-7-11-36-17-33-21-9-8-10-22-26(21)28(36)18-14-37-23(27(18)34-22)12-20-19(29(37)40)16-42-30(41)31(20,5-2)43-25(39)15-35(3)24(38)13-32/h8-10,12,17H,4-7,11,13-16,32H2,1-3H3/t31-/m0/s1
Standard InCHIKey:	CWJSAEZZZABNRI-HKBQPEDESA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7573

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	273
0.1-0.2	2084
0.2-0.3	9442
0.3-0.4	13789
0.4-0.5	2298
0.5-0.6	2268
0.6-0.7	713
0.7-0.8	16
0.8-0.85	5
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	0.8777	NPC311858
High Similarity	0.8763	NPC192674
Intermediate Similarity	0.8497	NPC129909
Intermediate Similarity	0.8307	NPC14325
Intermediate Similarity	0.8307	NPC28848
Intermediate Similarity	0.8205	NPC61435
Intermediate Similarity	0.8093	NPC470003
Intermediate Similarity	0.77	NPC74562
Intermediate Similarity	0.77	NPC316181
Intermediate Similarity	0.77	NPC151781
Intermediate Similarity	0.7489	NPC128115
Intermediate Similarity	0.7487	NPC65080
Intermediate Similarity	0.7349	NPC477548
Intermediate Similarity	0.7208	NPC470509
Intermediate Similarity	0.7123	NPC168911
Intermediate Similarity	0.7104	NPC477979
Intermediate Similarity	0.7098	NPC281094
Intermediate Similarity	0.7087	NPC89987
Intermediate Similarity	0.7051	NPC277350
Intermediate Similarity	0.7035	NPC155444
Intermediate Similarity	0.7028	NPC245916
Intermediate Similarity	0.701	NPC12649
Intermediate Similarity	0.7004	NPC64216
Remote Similarity	0.6963	NPC239954
Remote Similarity	0.6957	NPC56109
Remote Similarity	0.6957	NPC21429
Remote Similarity	0.6957	NPC191382
Remote Similarity	0.6934	NPC198673
Remote Similarity	0.6906	NPC54744
Remote Similarity	0.6901	NPC289299
Remote Similarity	0.6901	NPC57994
Remote Similarity	0.6898	NPC214428
Remote Similarity	0.6884	NPC212213
Remote Similarity	0.6869	NPC79356
Remote Similarity	0.6869	NPC102592
Remote Similarity	0.6861	NPC471193
Remote Similarity	0.6861	NPC6865
Remote Similarity	0.6861	NPC153980
Remote Similarity	0.6861	NPC471194
Remote Similarity	0.6858	NPC281049
Remote Similarity	0.6844	NPC471192
Remote Similarity	0.6842	NPC238499
Remote Similarity	0.6838	NPC323752
Remote Similarity	0.6827	NPC143533
Remote Similarity	0.6822	NPC19692
Remote Similarity	0.6822	NPC220151
Remote Similarity	0.6816	NPC72956
Remote Similarity	0.6812	NPC24864
Remote Similarity	0.6812	NPC469896
Remote Similarity	0.6808	NPC55493
Remote Similarity	0.6803	NPC314882
Remote Similarity	0.6802	NPC478158
Remote Similarity	0.68	NPC478157
Remote Similarity	0.6786	NPC318299
Remote Similarity	0.6783	NPC475271
Remote Similarity	0.6767	NPC257851
Remote Similarity	0.6766	NPC141053
Remote Similarity	0.6762	NPC133003
Remote Similarity	0.6756	NPC317752
Remote Similarity	0.6745	NPC111602
Remote Similarity	0.6745	NPC196251
Remote Similarity	0.6745	NPC102338
Remote Similarity	0.6745	NPC63199
Remote Similarity	0.6743	NPC312870
Remote Similarity	0.6743	NPC254240
Remote Similarity	0.6743	NPC294909
Remote Similarity	0.6743	NPC199851
Remote Similarity	0.6743	NPC128265
Remote Similarity	0.6742	NPC471191
Remote Similarity	0.6734	NPC299594
Remote Similarity	0.6732	NPC161861
Remote Similarity	0.6731	NPC16659
Remote Similarity	0.673	NPC94752
Remote Similarity	0.6723	NPC470785
Remote Similarity	0.6721	NPC14812
Remote Similarity	0.6714	NPC228835
Remote Similarity	0.6713	NPC472116
Remote Similarity	0.6712	NPC243850
Remote Similarity	0.6712	NPC475506
Remote Similarity	0.6712	NPC474905
Remote Similarity	0.6706	NPC478009
Remote Similarity	0.6706	NPC478010
Remote Similarity	0.6701	NPC470440
Remote Similarity	0.6699	NPC469938
Remote Similarity	0.6697	NPC473376
Remote Similarity	0.6696	NPC123839
Remote Similarity	0.6695	NPC323198
Remote Similarity	0.6694	NPC478006
Remote Similarity	0.6683	NPC265710
Remote Similarity	0.6683	NPC478184
Remote Similarity	0.6683	NPC11126
Remote Similarity	0.6683	NPC478182
Remote Similarity	0.6682	NPC155143
Remote Similarity	0.6682	NPC280290
Remote Similarity	0.6682	NPC123019
Remote Similarity	0.6682	NPC117244
Remote Similarity	0.6682	NPC473763
Remote Similarity	0.6682	NPC295898
Remote Similarity	0.6681	NPC184680
Remote Similarity	0.6667	NPC315467
Remote Similarity	0.6667	NPC472104
Remote Similarity	0.6667	NPC471762
Remote Similarity	0.6667	NPC470497
Remote Similarity	0.6667	NPC478141
Remote Similarity	0.6667	NPC66777
Remote Similarity	0.6651	NPC472113
Remote Similarity	0.6651	NPC473640
Remote Similarity	0.6651	NPC66210
Remote Similarity	0.6651	NPC91179
Remote Similarity	0.6651	NPC73994
Remote Similarity	0.6651	NPC470499
Remote Similarity	0.6638	NPC476817
Remote Similarity	0.6638	NPC82070
Remote Similarity	0.6636	NPC471944
Remote Similarity	0.6632	NPC277157
Remote Similarity	0.6624	NPC157931
Remote Similarity	0.6621	NPC241024
Remote Similarity	0.6621	NPC293917
Remote Similarity	0.6607	NPC266249
Remote Similarity	0.6606	NPC469736
Remote Similarity	0.6604	NPC79062
Remote Similarity	0.6604	NPC472107
Remote Similarity	0.6601	NPC8104
Remote Similarity	0.6601	NPC271734
Remote Similarity	0.6595	NPC312942
Remote Similarity	0.6595	NPC327095
Remote Similarity	0.6594	NPC471197
Remote Similarity	0.6594	NPC312645
Remote Similarity	0.6589	NPC175474
Remote Similarity	0.6589	NPC213629
Remote Similarity	0.6583	NPC470784
Remote Similarity	0.6582	NPC478186
Remote Similarity	0.6581	NPC24370
Remote Similarity	0.6581	NPC319232
Remote Similarity	0.658	NPC272174
Remote Similarity	0.6573	NPC17273
Remote Similarity	0.6573	NPC141612
Remote Similarity	0.6573	NPC472435
Remote Similarity	0.6573	NPC135601
Remote Similarity	0.6571	NPC88110
Remote Similarity	0.6567	NPC40455
Remote Similarity	0.6565	NPC471198
Remote Similarity	0.6564	NPC118940
Remote Similarity	0.6564	NPC75634
Remote Similarity	0.656	NPC472436
Remote Similarity	0.6558	NPC324091
Remote Similarity	0.6558	NPC472112
Remote Similarity	0.6558	NPC314333
Remote Similarity	0.6557	NPC258480
Remote Similarity	0.6557	NPC472119
Remote Similarity	0.6555	NPC240088
Remote Similarity	0.6555	NPC473380
Remote Similarity	0.6552	NPC474896
Remote Similarity	0.6552	NPC194881
Remote Similarity	0.655	NPC470731
Remote Similarity	0.6547	NPC327592
Remote Similarity	0.6545	NPC26543
Remote Similarity	0.6545	NPC81535
Remote Similarity	0.6542	NPC17059
Remote Similarity	0.6538	NPC19170
Remote Similarity	0.6538	NPC474196
Remote Similarity	0.6537	NPC52254
Remote Similarity	0.6535	NPC293487
Remote Similarity	0.6533	NPC285192
Remote Similarity	0.6533	NPC287208
Remote Similarity	0.6532	NPC143977
Remote Similarity	0.6528	NPC472097
Remote Similarity	0.6528	NPC243716
Remote Similarity	0.6525	NPC297862
Remote Similarity	0.6524	NPC31097
Remote Similarity	0.6524	NPC253987
Remote Similarity	0.6524	NPC219336
Remote Similarity	0.652	NPC320968
Remote Similarity	0.6518	NPC238457
Remote Similarity	0.6518	NPC317373
Remote Similarity	0.6516	NPC121327
Remote Similarity	0.6515	NPC474183
Remote Similarity	0.6514	NPC294693
Remote Similarity	0.6512	NPC478012
Remote Similarity	0.6512	NPC478011
Remote Similarity	0.6509	NPC470205
Remote Similarity	0.6509	NPC472099
Remote Similarity	0.6504	NPC472070
Remote Similarity	0.6504	NPC107077
Remote Similarity	0.6504	NPC223791
Remote Similarity	0.6502	NPC476115
Remote Similarity	0.65	NPC52557
Remote Similarity	0.6498	NPC472292
Remote Similarity	0.6496	NPC314056
Remote Similarity	0.6495	NPC478077
Remote Similarity	0.6494	NPC174788
Remote Similarity	0.6494	NPC477714
Remote Similarity	0.6493	NPC61011
Remote Similarity	0.6491	NPC235900
Remote Similarity	0.6486	NPC314176
Remote Similarity	0.6484	NPC472293
Remote Similarity	0.6483	NPC476491
Remote Similarity	0.6481	NPC2395
Remote Similarity	0.6479	NPC467063
Remote Similarity	0.6479	NPC46895

Drug Structure

NPD7573 OpenBabel08211712022D 45 50 0 0 1 0 0 0 0 0999 V2000 2.2476 6.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1559 -2.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 5.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 -1.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6757 4.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 4.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 1.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6751 2.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 4.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 0.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3316 2.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 0.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9932 4.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 2.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3778 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8285 2.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9672 1.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 -0.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 -2.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 2.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 1.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 3.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7744 1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 -0.6870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8379 -0.7075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8339 3.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 1.0436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2584 -1.8683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1443 3.9913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7556 2.0251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 -0.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -2.6353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 2.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 -1.6930 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 2.4633 -1.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6277 -0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9457 -1.6816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 35 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 36 1 0 0 0 0 12 20 1 0 0 0 0 12 23 2 0 0 0 0 13 24 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 25 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 33 2 0 0 0 0 17 36 1 0 0 0 0 18 27 1 0 0 0 0 18 28 2 0 0 0 0 19 20 2 0 0 0 0 19 29 1 0 0 0 0 20 31 1 0 0 0 0 21 26 2 0 0 0 0 21 33 1 0 0 0 0 22 26 1 0 0 0 0 22 34 1 0 0 0 0 23 27 1 0 0 0 0 23 37 1 0 0 0 0 24 35 1 0 0 0 0 24 38 2 0 0 0 0 25 39 2 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 27 34 2 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 29 40 2 0 0 0 0 30 31 1 0 0 0 0 30 41 2 0 0 0 0 30 42 1 0 0 0 0 31 5 1 1 0 0 0 31 43 1 0 0 0 0 32 44 1 0 0 0 0 32 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002306
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	586.25
ALogP	-4.2504
MLogP	3.55
XLogP	2.23
HDA	12
HBD	1
Rotatable Bonds	15
TPSA	147.73
RO5 Violation	2