NPASS drugs

Drug Information

Drug ID:	NPD7613
Drug Name:	KNI-102
Molecular Formula:	C31H41N5O7
Canonical SMILES:	OC(=N)C[C@@H](C(=N[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=NC(C)(C)C)O)O)Cc1ccccc1)O)N=C(OCc1ccccc1)O
Standard InCHI:	InChI=1S/C31H41N5O7/c1-31(2,3)35-28(40)24-15-10-16-36(24)29(41)26(38)22(17-20-11-6-4-7-12-20)33-27(39)23(18-25(32)37)34-30(42)43-19-21-13-8-5-9-14-21/h4-9,11-14,22-24,26,38H,10,15-19H2,1-3H3,(H2,32,37)(H,33,39)(H,34,42)(H,35,40)/t22-,23-,24-,26-/m0/s1
Standard InCHIKey:	XCVUOCMQYKSJJR-IGRGDXOOSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7613

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	100
0.1-0.2	624
0.2-0.3	2068
0.3-0.4	8712
0.4-0.5	12263
0.5-0.6	6334
0.6-0.7	612
0.7-0.8	160
0.8-0.85	17
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	0.8133	NPC209509
Intermediate Similarity	0.8027	NPC273907
Intermediate Similarity	0.8027	NPC293377
Intermediate Similarity	0.8027	NPC76785
Intermediate Similarity	0.8027	NPC475318
Intermediate Similarity	0.8027	NPC118099
Intermediate Similarity	0.8027	NPC260045
Intermediate Similarity	0.8027	NPC474855
Intermediate Similarity	0.8027	NPC474787
Intermediate Similarity	0.8027	NPC475598
Intermediate Similarity	0.8027	NPC49577
Intermediate Similarity	0.8027	NPC474811
Intermediate Similarity	0.8027	NPC9687
Intermediate Similarity	0.8027	NPC90194
Intermediate Similarity	0.8027	NPC476102
Intermediate Similarity	0.8027	NPC151706
Intermediate Similarity	0.8027	NPC79465
Intermediate Similarity	0.7852	NPC471264
Intermediate Similarity	0.7852	NPC471265
Intermediate Similarity	0.7838	NPC248283
Intermediate Similarity	0.78	NPC92784
Intermediate Similarity	0.78	NPC476133
Intermediate Similarity	0.78	NPC178662
Intermediate Similarity	0.78	NPC98424
Intermediate Similarity	0.78	NPC470884
Intermediate Similarity	0.7697	NPC269398
Intermediate Similarity	0.7697	NPC263493
Intermediate Similarity	0.7677	NPC16188
Intermediate Similarity	0.7658	NPC122590
Intermediate Similarity	0.7651	NPC89831
Intermediate Similarity	0.7639	NPC175726
Intermediate Similarity	0.7639	NPC6975
Intermediate Similarity	0.7639	NPC474082
Intermediate Similarity	0.7578	NPC197743
Intermediate Similarity	0.7578	NPC297145
Intermediate Similarity	0.7569	NPC252878
Intermediate Similarity	0.7562	NPC476268
Intermediate Similarity	0.756	NPC471165
Intermediate Similarity	0.7548	NPC5620
Intermediate Similarity	0.7546	NPC241794
Intermediate Similarity	0.7532	NPC161069
Intermediate Similarity	0.7532	NPC473491
Intermediate Similarity	0.7517	NPC46427
Intermediate Similarity	0.7517	NPC255447
Intermediate Similarity	0.7516	NPC471820
Intermediate Similarity	0.7516	NPC471821
Intermediate Similarity	0.7515	NPC254700
Intermediate Similarity	0.75	NPC202521
Intermediate Similarity	0.75	NPC111428
Intermediate Similarity	0.7484	NPC52748
Intermediate Similarity	0.7484	NPC476978
Intermediate Similarity	0.7484	NPC162104
Intermediate Similarity	0.7468	NPC2501
Intermediate Similarity	0.7455	NPC63931
Intermediate Similarity	0.7438	NPC202198
Intermediate Similarity	0.7436	NPC315266
Intermediate Similarity	0.7431	NPC200964
Intermediate Similarity	0.7431	NPC476990
Intermediate Similarity	0.7425	NPC280022
Intermediate Similarity	0.7423	NPC244336
Intermediate Similarity	0.7423	NPC319320
Intermediate Similarity	0.7423	NPC287757
Intermediate Similarity	0.7417	NPC287401
Intermediate Similarity	0.7415	NPC47667
Intermediate Similarity	0.741	NPC61004
Intermediate Similarity	0.7405	NPC105717
Intermediate Similarity	0.7396	NPC137627
Intermediate Similarity	0.7389	NPC262077
Intermediate Similarity	0.7383	NPC473322
Intermediate Similarity	0.7383	NPC469666
Intermediate Similarity	0.7381	NPC475123
Intermediate Similarity	0.7381	NPC475204
Intermediate Similarity	0.7376	NPC33742
Intermediate Similarity	0.7365	NPC473502
Intermediate Similarity	0.7365	NPC328649
Intermediate Similarity	0.7358	NPC129666
Intermediate Similarity	0.7355	NPC476989
Intermediate Similarity	0.7353	NPC26108
Intermediate Similarity	0.7353	NPC477462
Intermediate Similarity	0.7343	NPC470545
Intermediate Similarity	0.7342	NPC225648
Intermediate Similarity	0.7342	NPC138775
Intermediate Similarity	0.7342	NPC329761
Intermediate Similarity	0.7333	NPC200589
Intermediate Similarity	0.7326	NPC475421
Intermediate Similarity	0.7314	NPC299806
Intermediate Similarity	0.7312	NPC475168
Intermediate Similarity	0.7312	NPC7817
Intermediate Similarity	0.7312	NPC324081
Intermediate Similarity	0.7308	NPC139326
Intermediate Similarity	0.7296	NPC240848
Intermediate Similarity	0.7294	NPC306804
Intermediate Similarity	0.7292	NPC470546
Intermediate Similarity	0.7285	NPC130309
Intermediate Similarity	0.7278	NPC314358
Intermediate Similarity	0.7278	NPC40234
Intermediate Similarity	0.7273	NPC470544
Intermediate Similarity	0.7273	NPC127741
Intermediate Similarity	0.7267	NPC233702
Intermediate Similarity	0.7261	NPC314388
Intermediate Similarity	0.7261	NPC315283
Intermediate Similarity	0.7251	NPC317362
Intermediate Similarity	0.7251	NPC136797
Intermediate Similarity	0.7251	NPC318930
Intermediate Similarity	0.7248	NPC65310
Intermediate Similarity	0.7239	NPC244509
Intermediate Similarity	0.7233	NPC145113
Intermediate Similarity	0.7233	NPC311658
Intermediate Similarity	0.7233	NPC135121
Intermediate Similarity	0.7232	NPC94862
Intermediate Similarity	0.7226	NPC313694
Intermediate Similarity	0.7226	NPC242159
Intermediate Similarity	0.7225	NPC119652
Intermediate Similarity	0.7225	NPC97526
Intermediate Similarity	0.7222	NPC56685
Intermediate Similarity	0.7222	NPC286551
Intermediate Similarity	0.7222	NPC262166
Intermediate Similarity	0.7215	NPC316008
Intermediate Similarity	0.7215	NPC471680
Intermediate Similarity	0.7215	NPC313867
Intermediate Similarity	0.7215	NPC477217
Intermediate Similarity	0.7215	NPC201244
Intermediate Similarity	0.7209	NPC50016
Intermediate Similarity	0.72	NPC167763
Intermediate Similarity	0.72	NPC470112
Intermediate Similarity	0.72	NPC470903
Intermediate Similarity	0.7183	NPC276949
Intermediate Similarity	0.7183	NPC35850
Intermediate Similarity	0.7179	NPC239762
Intermediate Similarity	0.7179	NPC163392
Intermediate Similarity	0.7178	NPC470902
Intermediate Similarity	0.7176	NPC196091
Intermediate Similarity	0.716	NPC302597
Intermediate Similarity	0.7153	NPC315276
Intermediate Similarity	0.7153	NPC285926
Intermediate Similarity	0.7153	NPC14672
Intermediate Similarity	0.7151	NPC476227
Intermediate Similarity	0.7151	NPC17698
Intermediate Similarity	0.7143	NPC283783
Intermediate Similarity	0.7143	NPC71684
Intermediate Similarity	0.7143	NPC472923
Intermediate Similarity	0.7126	NPC194671
Intermediate Similarity	0.7126	NPC269750
Intermediate Similarity	0.7124	NPC246079
Intermediate Similarity	0.7117	NPC473341
Intermediate Similarity	0.7107	NPC322878
Intermediate Similarity	0.7093	NPC248670
Intermediate Similarity	0.7093	NPC475532
Intermediate Similarity	0.7093	NPC273755
Intermediate Similarity	0.7089	NPC251439
Intermediate Similarity	0.7086	NPC319766
Intermediate Similarity	0.707	NPC307357
Intermediate Similarity	0.707	NPC268841
Intermediate Similarity	0.707	NPC46098
Intermediate Similarity	0.7067	NPC474479
Intermediate Similarity	0.7067	NPC101719
Intermediate Similarity	0.7067	NPC4974
Intermediate Similarity	0.7067	NPC474847
Intermediate Similarity	0.7059	NPC107938
Intermediate Similarity	0.7059	NPC294516
Intermediate Similarity	0.7056	NPC61332
Intermediate Similarity	0.7056	NPC240130
Intermediate Similarity	0.7052	NPC155506
Intermediate Similarity	0.7052	NPC165285
Intermediate Similarity	0.7052	NPC279871
Intermediate Similarity	0.7052	NPC159767
Intermediate Similarity	0.7052	NPC326407
Intermediate Similarity	0.7052	NPC317725
Intermediate Similarity	0.7051	NPC68865
Intermediate Similarity	0.7047	NPC35996
Intermediate Similarity	0.7042	NPC269340
Intermediate Similarity	0.7037	NPC132771
Intermediate Similarity	0.7035	NPC328494
Intermediate Similarity	0.7032	NPC141050
Intermediate Similarity	0.702	NPC136453
Intermediate Similarity	0.7006	NPC132636
Intermediate Similarity	0.7	NPC222466
Remote Similarity	0.6989	NPC242728
Remote Similarity	0.6982	NPC471051
Remote Similarity	0.6982	NPC471053
Remote Similarity	0.6982	NPC471052
Remote Similarity	0.6981	NPC197682
Remote Similarity	0.698	NPC160493
Remote Similarity	0.6977	NPC46009
Remote Similarity	0.6974	NPC239990
Remote Similarity	0.6974	NPC71933
Remote Similarity	0.6974	NPC105114
Remote Similarity	0.6974	NPC152850
Remote Similarity	0.6974	NPC89923
Remote Similarity	0.6964	NPC114806
Remote Similarity	0.6964	NPC469901
Remote Similarity	0.6964	NPC469243
Remote Similarity	0.6962	NPC476259
Remote Similarity	0.6961	NPC283207
Remote Similarity	0.6959	NPC141957
Remote Similarity	0.6957	NPC81026
Remote Similarity	0.6957	NPC149962
Remote Similarity	0.6954	NPC158277
Remote Similarity	0.6954	NPC164608
Remote Similarity	0.6951	NPC300443

Drug Structure

NPD7613 OpenBabel08211712022D 49 51 0 0 1 0 0 0 0 0999 V2000 2.6418 -2.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 -2.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 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 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 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 0.8660 4.5000 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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 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 -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 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 1 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 0.8660 1.5000 0.0000 C 0 0 1 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 0.6386 -1.6637 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 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 -2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 N 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 -2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 -1.3546 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 -2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 -2.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -3.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 20 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 15 24 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 22 17 1 1 0 0 0 22 26 1 0 0 0 0 22 33 1 0 0 0 0 23 18 1 1 0 0 0 23 27 1 0 0 0 0 23 34 1 0 0 0 0 24 28 1 6 0 0 0 24 36 1 0 0 0 0 25 32 2 0 0 0 0 25 37 1 0 0 0 0 26 29 1 6 0 0 0 26 38 1 0 0 0 0 27 33 2 3 0 0 0 27 39 1 0 0 0 0 28 35 2 3 0 0 0 28 40 1 0 0 0 0 29 36 1 0 0 0 0 29 41 2 0 0 0 0 30 34 2 3 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 31 35 1 0 0 0 0 32 44 1 0 0 0 0 37 45 1 0 0 0 0 38 46 1 0 0 0 0 39 47 1 0 0 0 0 40 48 1 0 0 0 0 42 49 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005828
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	595.30
ALogP	-0.9265
MLogP	3.55
XLogP	6.365
HDA	12
HBD	6
Rotatable Bonds	23
TPSA	191.62
RO5 Violation	4