NPASS drugs

Drug Information

Drug ID:	NPD4682
Drug Name:	aderbasib
Molecular Formula:	C21H28N4O5
Canonical SMILES:	COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N1CCN(CC1)c1ccccc1)C(=NO)O
Standard InCHI:	InChI=1S/C21H28N4O5/c1-30-20(28)25-14-21(7-8-21)13-16(18(26)22-29)17(25)19(27)24-11-9-23(10-12-24)15-5-3-2-4-6-15/h2-6,16-17,29H,7-14H2,1H3,(H,22,26)/t16-,17-/m0/s1
Standard InCHIKey:	DJXMSZSZEIKLQZ-IRXDYDNUSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4682

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	122
0.1-0.2	817
0.2-0.3	5122
0.3-0.4	17494
0.4-0.5	4745
0.5-0.6	2041
0.6-0.7	539
0.7-0.8	10
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	0.7229	NPC472101
Intermediate Similarity	0.7229	NPC472120
Intermediate Similarity	0.7195	NPC29285
Intermediate Similarity	0.7178	NPC478076
Intermediate Similarity	0.7143	NPC472106
Intermediate Similarity	0.7101	NPC472114
Intermediate Similarity	0.7101	NPC472115
Intermediate Similarity	0.7048	NPC104345
Intermediate Similarity	0.7048	NPC113946
Intermediate Similarity	0.7025	NPC470301
Remote Similarity	0.6994	NPC13367
Remote Similarity	0.6975	NPC254798
Remote Similarity	0.6954	NPC476441
Remote Similarity	0.6946	NPC153694
Remote Similarity	0.6946	NPC211525
Remote Similarity	0.6943	NPC287358
Remote Similarity	0.6928	NPC473297
Remote Similarity	0.6927	NPC282092
Remote Similarity	0.6923	NPC176983
Remote Similarity	0.6923	NPC472117
Remote Similarity	0.6905	NPC310403
Remote Similarity	0.6905	NPC63210
Remote Similarity	0.6905	NPC263709
Remote Similarity	0.6905	NPC97380
Remote Similarity	0.6905	NPC243673
Remote Similarity	0.6905	NPC148468
Remote Similarity	0.6899	NPC163392
Remote Similarity	0.6899	NPC239762
Remote Similarity	0.6893	NPC476428
Remote Similarity	0.6864	NPC68650
Remote Similarity	0.6864	NPC309531
Remote Similarity	0.6864	NPC472102
Remote Similarity	0.6864	NPC225319
Remote Similarity	0.6864	NPC143457
Remote Similarity	0.6854	NPC477159
Remote Similarity	0.6839	NPC476425
Remote Similarity	0.6818	NPC314431
Remote Similarity	0.6816	NPC245741
Remote Similarity	0.6802	NPC278887
Remote Similarity	0.6796	NPC472323
Remote Similarity	0.6784	NPC189116
Remote Similarity	0.6779	NPC200964
Remote Similarity	0.6776	NPC473763
Remote Similarity	0.6776	NPC117244
Remote Similarity	0.6774	NPC469736
Remote Similarity	0.6774	NPC475559
Remote Similarity	0.6757	NPC57994
Remote Similarity	0.6757	NPC289299
Remote Similarity	0.6753	NPC111428
Remote Similarity	0.6747	NPC66936
Remote Similarity	0.6744	NPC52059
Remote Similarity	0.6744	NPC470069
Remote Similarity	0.673	NPC178662
Remote Similarity	0.673	NPC476133
Remote Similarity	0.673	NPC98424
Remote Similarity	0.673	NPC470884
Remote Similarity	0.673	NPC92784
Remote Similarity	0.6728	NPC209509
Remote Similarity	0.6728	NPC5620
Remote Similarity	0.6726	NPC161827
Remote Similarity	0.6725	NPC471053
Remote Similarity	0.6725	NPC471051
Remote Similarity	0.6725	NPC471052
Remote Similarity	0.6724	NPC472118
Remote Similarity	0.6723	NPC476326
Remote Similarity	0.6722	NPC472119
Remote Similarity	0.6708	NPC161069
Remote Similarity	0.6706	NPC154478
Remote Similarity	0.6704	NPC475962
Remote Similarity	0.6689	NPC470545
Remote Similarity	0.6687	NPC469560
Remote Similarity	0.6686	NPC84317
Remote Similarity	0.6685	NPC472209
Remote Similarity	0.6667	NPC474058
Remote Similarity	0.6667	NPC471123
Remote Similarity	0.6667	NPC143533
Remote Similarity	0.6667	NPC255447
Remote Similarity	0.6648	NPC276993
Remote Similarity	0.6648	NPC21752
Remote Similarity	0.6648	NPC478077
Remote Similarity	0.6648	NPC285622
Remote Similarity	0.6648	NPC210415
Remote Similarity	0.6648	NPC15840
Remote Similarity	0.6648	NPC298851
Remote Similarity	0.6648	NPC293255
Remote Similarity	0.6648	NPC181138
Remote Similarity	0.6645	NPC473322
Remote Similarity	0.6645	NPC6975
Remote Similarity	0.6644	NPC470546
Remote Similarity	0.6629	NPC14849
Remote Similarity	0.6628	NPC286871
Remote Similarity	0.6622	NPC239357
Remote Similarity	0.6622	NPC470544
Remote Similarity	0.6609	NPC279527
Remote Similarity	0.6609	NPC214960
Remote Similarity	0.6608	NPC471122
Remote Similarity	0.6608	NPC36495
Remote Similarity	0.6606	NPC478039
Remote Similarity	0.6606	NPC472100
Remote Similarity	0.6605	NPC197682
Remote Similarity	0.6605	NPC176226
Remote Similarity	0.6601	NPC222466
Remote Similarity	0.6596	NPC302548
Remote Similarity	0.6593	NPC469460
Remote Similarity	0.6593	NPC307396
Remote Similarity	0.6592	NPC182057
Remote Similarity	0.6592	NPC147298
Remote Similarity	0.6592	NPC131450
Remote Similarity	0.6587	NPC473329
Remote Similarity	0.6584	NPC476259
Remote Similarity	0.6576	NPC284706
Remote Similarity	0.6576	NPC175474
Remote Similarity	0.6571	NPC469462
Remote Similarity	0.6566	NPC129666
Remote Similarity	0.6564	NPC52748
Remote Similarity	0.6562	NPC471265
Remote Similarity	0.6562	NPC471264
Remote Similarity	0.6561	NPC52557
Remote Similarity	0.6558	NPC101719
Remote Similarity	0.6554	NPC251212
Remote Similarity	0.6554	NPC214626
Remote Similarity	0.6554	NPC139085
Remote Similarity	0.6552	NPC471124
Remote Similarity	0.6548	NPC473341
Remote Similarity	0.6545	NPC138775
Remote Similarity	0.6543	NPC315051
Remote Similarity	0.6543	NPC269398
Remote Similarity	0.6543	NPC263493
Remote Similarity	0.6543	NPC168113
Remote Similarity	0.6541	NPC248283
Remote Similarity	0.6536	NPC260075
Remote Similarity	0.6532	NPC99632
Remote Similarity	0.6532	NPC472121
Remote Similarity	0.6532	NPC133470
Remote Similarity	0.6532	NPC191863
Remote Similarity	0.6532	NPC282339
Remote Similarity	0.6532	NPC289776
Remote Similarity	0.6522	NPC122553
Remote Similarity	0.6517	NPC328611
Remote Similarity	0.6513	NPC202521
Remote Similarity	0.6512	NPC193410
Remote Similarity	0.651	NPC315276
Remote Similarity	0.651	NPC14672
Remote Similarity	0.651	NPC285926
Remote Similarity	0.6503	NPC139326
Remote Similarity	0.6497	NPC355
Remote Similarity	0.6497	NPC200589
Remote Similarity	0.6494	NPC138293
Remote Similarity	0.6494	NPC113056
Remote Similarity	0.6486	NPC33742
Remote Similarity	0.6485	NPC262077
Remote Similarity	0.6474	NPC315368
Remote Similarity	0.6474	NPC248117
Remote Similarity	0.6471	NPC469903
Remote Similarity	0.6471	NPC204970
Remote Similarity	0.6467	NPC2501
Remote Similarity	0.6464	NPC39822
Remote Similarity	0.6463	NPC476978
Remote Similarity	0.6461	NPC96901
Remote Similarity	0.6461	NPC477976
Remote Similarity	0.6456	NPC130309
Remote Similarity	0.6453	NPC61013
Remote Similarity	0.6453	NPC222029
Remote Similarity	0.6452	NPC474926
Remote Similarity	0.6452	NPC105055
Remote Similarity	0.6452	NPC473298
Remote Similarity	0.6452	NPC22689
Remote Similarity	0.645	NPC122590
Remote Similarity	0.6447	NPC476990
Remote Similarity	0.6437	NPC194881
Remote Similarity	0.6434	NPC473418
Remote Similarity	0.6429	NPC474082
Remote Similarity	0.6429	NPC242000
Remote Similarity	0.6429	NPC175726
Remote Similarity	0.6425	NPC248862
Remote Similarity	0.6425	NPC279871
Remote Similarity	0.6424	NPC308197
Remote Similarity	0.6424	NPC313867
Remote Similarity	0.6424	NPC322878
Remote Similarity	0.6424	NPC316008
Remote Similarity	0.642	NPC132636
Remote Similarity	0.6417	NPC472097
Remote Similarity	0.6417	NPC276430
Remote Similarity	0.6416	NPC469461
Remote Similarity	0.6416	NPC276085
Remote Similarity	0.6409	NPC218594
Remote Similarity	0.6409	NPC475094
Remote Similarity	0.6409	NPC99043
Remote Similarity	0.6409	NPC248462
Remote Similarity	0.6407	NPC471821
Remote Similarity	0.6407	NPC471820
Remote Similarity	0.6405	NPC71684
Remote Similarity	0.6402	NPC186284
Remote Similarity	0.6402	NPC22082
Remote Similarity	0.64	NPC328270
Remote Similarity	0.6392	NPC477179
Remote Similarity	0.6392	NPC280807
Remote Similarity	0.6387	NPC22746
Remote Similarity	0.6386	NPC314358
Remote Similarity	0.6383	NPC473004

Drug Structure

NPD4682 OpenBabel08211705262D 32 35 0 0 1 0 0 0 0 0999 V2000 -1.6839 -1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7358 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8938 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7358 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0518 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8938 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2098 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0518 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 1.4583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.9722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8420 2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2098 0.4861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 1.4583 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 1.6839 2.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 2.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -1.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 3.8889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 4.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 1 0 0 0 17 19 1 6 0 0 0 17 25 1 0 0 0 0 18 22 2 3 0 0 0 18 26 1 0 0 0 0 19 24 1 0 0 0 0 19 27 2 0 0 0 0 20 25 1 0 0 0 0 20 28 2 0 0 0 0 20 30 1 0 0 0 0 22 29 1 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015737
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.21
ALogP	-0.9688
MLogP	2.78
XLogP	2.137
HDA	7
HBD	2
Rotatable Bonds	9
TPSA	105.91
RO5 Violation	0