NPASS drugs

Drug Information

Drug ID:	NPD6579
Drug Name:	BAL-101553
Molecular Formula:	C26H29N9O3
Canonical SMILES:	NCCCC[C@@H](C(=O)Nc1ccc(cc1)C(=O)Cn1c(nc2c1cccc2)c1nonc1NCCC#N)N
Standard InCHI:	InChI=1S/C26H29N9O3/c27-13-4-3-6-19(29)26(37)31-18-11-9-17(10-12-18)22(36)16-35-21-8-2-1-7-20(21)32-25(35)23-24(34-38-33-23)30-15-5-14-28/h1-2,7-12,19H,3-6,13,15-16,27,29H2,(H,30,34)(H,31,37)/t19-/m0/s1
Standard InCHIKey:	NIPZLALJRAHABJ-IBGZPJMESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6579

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	606
0.1-0.2	7805
0.2-0.3	14746
0.3-0.4	4250
0.4-0.5	1797
0.5-0.6	1432
0.6-0.7	244
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	0.7671	NPC267811
Intermediate Similarity	0.7465	NPC116555
Intermediate Similarity	0.7241	NPC935
Intermediate Similarity	0.7241	NPC267078
Intermediate Similarity	0.721	NPC474357
Intermediate Similarity	0.7124	NPC470323
Intermediate Similarity	0.7123	NPC317701
Intermediate Similarity	0.7123	NPC324091
Intermediate Similarity	0.7095	NPC476341
Intermediate Similarity	0.7009	NPC476460
Remote Similarity	0.6905	NPC40530
Remote Similarity	0.6905	NPC314281
Remote Similarity	0.6875	NPC317054
Remote Similarity	0.6856	NPC147983
Remote Similarity	0.6856	NPC177996
Remote Similarity	0.6854	NPC133003
Remote Similarity	0.684	NPC470205
Remote Similarity	0.6812	NPC471943
Remote Similarity	0.6808	NPC21429
Remote Similarity	0.6789	NPC326422
Remote Similarity	0.6776	NPC308931
Remote Similarity	0.6776	NPC99939
Remote Similarity	0.6762	NPC151635
Remote Similarity	0.6746	NPC252572
Remote Similarity	0.6745	NPC16659
Remote Similarity	0.6744	NPC141612
Remote Similarity	0.6744	NPC17273
Remote Similarity	0.6744	NPC135601
Remote Similarity	0.6734	NPC114209
Remote Similarity	0.6733	NPC63109
Remote Similarity	0.6729	NPC477003
Remote Similarity	0.6725	NPC473218
Remote Similarity	0.6725	NPC470702
Remote Similarity	0.6723	NPC69843
Remote Similarity	0.6712	NPC304203
Remote Similarity	0.6698	NPC265710
Remote Similarity	0.6696	NPC470703
Remote Similarity	0.6667	NPC161861
Remote Similarity	0.6652	NPC102592
Remote Similarity	0.6652	NPC79356
Remote Similarity	0.6651	NPC284775
Remote Similarity	0.6623	NPC71238
Remote Similarity	0.6623	NPC282247
Remote Similarity	0.6606	NPC473666
Remote Similarity	0.6605	NPC270834
Remote Similarity	0.659	NPC476527
Remote Similarity	0.6589	NPC88110
Remote Similarity	0.658	NPC471193
Remote Similarity	0.658	NPC471194
Remote Similarity	0.6573	NPC240088
Remote Similarity	0.6573	NPC473380
Remote Similarity	0.6545	NPC210123
Remote Similarity	0.6538	NPC238945
Remote Similarity	0.6537	NPC54981
Remote Similarity	0.6537	NPC72956
Remote Similarity	0.651	NPC74619
Remote Similarity	0.6509	NPC6865
Remote Similarity	0.6509	NPC153980
Remote Similarity	0.6507	NPC243850
Remote Similarity	0.6493	NPC32534
Remote Similarity	0.6481	NPC191415
Remote Similarity	0.6479	NPC469529
Remote Similarity	0.6473	NPC167710
Remote Similarity	0.6463	NPC471191
Remote Similarity	0.6452	NPC171393
Remote Similarity	0.6452	NPC117027
Remote Similarity	0.6452	NPC295452
Remote Similarity	0.6444	NPC476817
Remote Similarity	0.6439	NPC295021
Remote Similarity	0.6435	NPC91179
Remote Similarity	0.6426	NPC322064
Remote Similarity	0.6426	NPC471192
Remote Similarity	0.6413	NPC19342
Remote Similarity	0.6408	NPC476297
Remote Similarity	0.6408	NPC476219
Remote Similarity	0.6402	NPC77101
Remote Similarity	0.64	NPC475286
Remote Similarity	0.64	NPC174281
Remote Similarity	0.6394	NPC300238
Remote Similarity	0.6387	NPC272174
Remote Similarity	0.6372	NPC474389
Remote Similarity	0.6368	NPC216550
Remote Similarity	0.6368	NPC272458
Remote Similarity	0.6364	NPC63571
Remote Similarity	0.6356	NPC128244
Remote Similarity	0.6348	NPC473376
Remote Similarity	0.6345	NPC48317
Remote Similarity	0.6344	NPC201266
Remote Similarity	0.6344	NPC474318
Remote Similarity	0.6344	NPC153123
Remote Similarity	0.6344	NPC475914
Remote Similarity	0.6344	NPC477004
Remote Similarity	0.6344	NPC136957
Remote Similarity	0.6344	NPC268744
Remote Similarity	0.6344	NPC19696
Remote Similarity	0.6344	NPC220797
Remote Similarity	0.6335	NPC310633
Remote Similarity	0.6335	NPC17059
Remote Similarity	0.6321	NPC56233
Remote Similarity	0.6318	NPC323969
Remote Similarity	0.6316	NPC13456
Remote Similarity	0.6316	NPC77241
Remote Similarity	0.6316	NPC269203
Remote Similarity	0.6316	NPC166209
Remote Similarity	0.6311	NPC472260
Remote Similarity	0.6303	NPC271797
Remote Similarity	0.6303	NPC21174
Remote Similarity	0.6301	NPC102755
Remote Similarity	0.6292	NPC474896
Remote Similarity	0.629	NPC111566
Remote Similarity	0.6283	NPC476526
Remote Similarity	0.6283	NPC329765
Remote Similarity	0.6283	NPC48117
Remote Similarity	0.6275	NPC158055
Remote Similarity	0.6274	NPC115232
Remote Similarity	0.627	NPC156003
Remote Similarity	0.6268	NPC76982
Remote Similarity	0.6266	NPC31097
Remote Similarity	0.6256	NPC134657
Remote Similarity	0.6256	NPC227582
Remote Similarity	0.625	NPC472064
Remote Similarity	0.6245	NPC477418
Remote Similarity	0.6245	NPC477420
Remote Similarity	0.624	NPC229893
Remote Similarity	0.624	NPC472207
Remote Similarity	0.6239	NPC11126
Remote Similarity	0.6233	NPC321708
Remote Similarity	0.6233	NPC476421
Remote Similarity	0.6233	NPC28096
Remote Similarity	0.6233	NPC227489
Remote Similarity	0.623	NPC187145
Remote Similarity	0.623	NPC323244
Remote Similarity	0.6226	NPC478184
Remote Similarity	0.6226	NPC478182
Remote Similarity	0.6221	NPC136441
Remote Similarity	0.6218	NPC470732
Remote Similarity	0.6218	NPC470731
Remote Similarity	0.6217	NPC471944
Remote Similarity	0.6217	NPC469308
Remote Similarity	0.6216	NPC94752
Remote Similarity	0.621	NPC73994
Remote Similarity	0.6203	NPC31700
Remote Similarity	0.6203	NPC54744
Remote Similarity	0.6202	NPC281094
Remote Similarity	0.6201	NPC74413
Remote Similarity	0.6199	NPC285923
Remote Similarity	0.6199	NPC228835
Remote Similarity	0.6198	NPC312942
Remote Similarity	0.6198	NPC327095
Remote Similarity	0.6195	NPC474180
Remote Similarity	0.6195	NPC188821
Remote Similarity	0.6179	NPC194881
Remote Similarity	0.6179	NPC470203
Remote Similarity	0.6176	NPC477979
Remote Similarity	0.6174	NPC252338
Remote Similarity	0.6173	NPC130570
Remote Similarity	0.6173	NPC40455
Remote Similarity	0.617	NPC162860
Remote Similarity	0.6161	NPC293487
Remote Similarity	0.6157	NPC131887
Remote Similarity	0.6157	NPC226835
Remote Similarity	0.6154	NPC471155
Remote Similarity	0.6154	NPC54420
Remote Similarity	0.615	NPC476418
Remote Similarity	0.615	NPC216159
Remote Similarity	0.615	NPC317105
Remote Similarity	0.615	NPC472292
Remote Similarity	0.6148	NPC19170
Remote Similarity	0.614	NPC472293
Remote Similarity	0.6137	NPC88115
Remote Similarity	0.6136	NPC477042
Remote Similarity	0.6132	NPC470204
Remote Similarity	0.613	NPC106118
Remote Similarity	0.613	NPC237414
Remote Similarity	0.6129	NPC328924
Remote Similarity	0.6128	NPC270241
Remote Similarity	0.6126	NPC467063
Remote Similarity	0.6123	NPC81802
Remote Similarity	0.6123	NPC269886
Remote Similarity	0.6123	NPC472210
Remote Similarity	0.6123	NPC247735
Remote Similarity	0.6123	NPC472295
Remote Similarity	0.6121	NPC472063
Remote Similarity	0.6121	NPC472062
Remote Similarity	0.6121	NPC233380
Remote Similarity	0.6121	NPC472069
Remote Similarity	0.6121	NPC260900
Remote Similarity	0.6119	NPC83774
Remote Similarity	0.6119	NPC237188
Remote Similarity	0.6119	NPC157583
Remote Similarity	0.6118	NPC320968
Remote Similarity	0.6117	NPC478186
Remote Similarity	0.6111	NPC225400
Remote Similarity	0.6103	NPC225018
Remote Similarity	0.6102	NPC478158
Remote Similarity	0.6093	NPC478183
Remote Similarity	0.6092	NPC471603
Remote Similarity	0.6089	NPC103119
Remote Similarity	0.6087	NPC171317
Remote Similarity	0.6087	NPC34837

Drug Structure

NPD6579 OpenBabel08211710072D 44 47 0 0 1 0 0 0 0 0999 V2000 1.7953 5.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 5.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2788 6.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7788 7.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7781 0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7788 5.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 4.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 5.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2788 3.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2788 5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2788 3.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2788 5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2788 8.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6917 0.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 3.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 4.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7788 4.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 5.9762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2601 3.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 4.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 4.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7788 9.4403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6052 -0.3179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 6.8422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 1.8968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 4.2441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 2.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 3.3781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 5.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2788 5.1102 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 -4.2788 10.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 9.4403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 7.7082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2788 6.8422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6555 2.8913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 3.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 13 27 1 0 0 0 0 14 28 3 0 0 0 0 15 30 1 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 18 31 1 0 0 0 0 19 6 1 1 0 0 0 19 26 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 35 1 0 0 0 0 22 36 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 33 2 0 0 0 0 24 30 1 0 0 0 0 24 34 2 0 0 0 0 25 32 2 0 0 0 0 25 35 1 0 0 0 0 26 31 1 0 0 0 0 26 37 2 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 30 43 1 0 0 0 0 31 44 1 0 0 0 0 33 38 1 0 0 0 0 34 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010565
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	515.24
ALogP	-4.0899
MLogP	3
XLogP	1.721
HDA	9
HBD	4
Rotatable Bonds	16
TPSA	190.77
RO5 Violation	1