NPASS drugs

Drug Information

Drug ID:	NPD6288
Drug Name:
Molecular Formula:	C25H30ClFN6O2
Canonical SMILES:	CN(CCN1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc2c([nH]1)cnc(c2)Cl)Cc1ccc(cc1)F)C
Standard InCHI:	InChI=1S/C25H30ClFN6O2/c1-31(2)7-8-32-9-11-33(12-10-32)25(35)21(13-17-3-5-19(27)6-4-17)30-24(34)20-14-18-15-23(26)28-16-22(18)29-20/h3-6,14-16,21,29H,7-13H2,1-2H3,(H,30,34)/t21-/m0/s1
Standard InCHIKey:	RDFYSUFNGGYNSK-NRFANRHFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6288

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	501
0.1-0.2	5677
0.2-0.3	14238
0.3-0.4	6740
0.4-0.5	1408
0.5-0.6	1339
0.6-0.7	823
0.7-0.8	160
0.8-0.85	4
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	0.8418	NPC317701
Intermediate Similarity	0.8177	NPC324091
Intermediate Similarity	0.8063	NPC133003
Intermediate Similarity	0.8	NPC191415
Intermediate Similarity	0.7917	NPC477003
Intermediate Similarity	0.7872	NPC161861
Intermediate Similarity	0.7868	NPC326422
Intermediate Similarity	0.7865	NPC102755
Intermediate Similarity	0.7857	NPC476460
Intermediate Similarity	0.7789	NPC102592
Intermediate Similarity	0.7789	NPC79356
Intermediate Similarity	0.7789	NPC151635
Intermediate Similarity	0.7784	NPC308931
Intermediate Similarity	0.7784	NPC99939
Intermediate Similarity	0.7754	NPC56233
Intermediate Similarity	0.7708	NPC11126
Intermediate Similarity	0.768	NPC470205
Intermediate Similarity	0.7641	NPC228835
Intermediate Similarity	0.7574	NPC167710
Intermediate Similarity	0.7563	NPC94752
Intermediate Similarity	0.7563	NPC135601
Intermediate Similarity	0.7563	NPC17273
Intermediate Similarity	0.7563	NPC141612
Intermediate Similarity	0.7553	NPC478182
Intermediate Similarity	0.75	NPC470233
Intermediate Similarity	0.75	NPC478185
Intermediate Similarity	0.75	NPC237414
Intermediate Similarity	0.7474	NPC284775
Intermediate Similarity	0.746	NPC271797
Intermediate Similarity	0.746	NPC21174
Intermediate Similarity	0.7437	NPC17059
Intermediate Similarity	0.7426	NPC304203
Intermediate Similarity	0.7415	NPC477004
Intermediate Similarity	0.7409	NPC252572
Intermediate Similarity	0.7405	NPC472260
Intermediate Similarity	0.7402	NPC134657
Intermediate Similarity	0.7394	NPC293487
Intermediate Similarity	0.7376	NPC216550
Intermediate Similarity	0.7368	NPC478184
Intermediate Similarity	0.7368	NPC472064
Intermediate Similarity	0.733	NPC233380
Intermediate Similarity	0.7324	NPC471193
Intermediate Similarity	0.7324	NPC118940
Intermediate Similarity	0.7324	NPC6865
Intermediate Similarity	0.7324	NPC471194
Intermediate Similarity	0.7324	NPC153980
Intermediate Similarity	0.731	NPC16659
Intermediate Similarity	0.731	NPC73994
Intermediate Similarity	0.7302	NPC322064
Intermediate Similarity	0.73	NPC62749
Intermediate Similarity	0.7299	NPC116555
Intermediate Similarity	0.7297	NPC321911
Intermediate Similarity	0.7292	NPC478183
Intermediate Similarity	0.7286	NPC21429
Intermediate Similarity	0.7282	NPC469529
Intermediate Similarity	0.7277	NPC72956
Intermediate Similarity	0.7273	NPC325903
Intermediate Similarity	0.7259	NPC265710
Intermediate Similarity	0.7256	NPC477979
Intermediate Similarity	0.7246	NPC475914
Intermediate Similarity	0.7246	NPC220797
Intermediate Similarity	0.7246	NPC474318
Intermediate Similarity	0.7246	NPC268744
Intermediate Similarity	0.7246	NPC153123
Intermediate Similarity	0.7246	NPC201266
Intermediate Similarity	0.7245	NPC280852
Intermediate Similarity	0.7243	NPC179787
Intermediate Similarity	0.7243	NPC469811
Intermediate Similarity	0.7243	NPC201380
Intermediate Similarity	0.7225	NPC472063
Intermediate Similarity	0.7225	NPC472062
Intermediate Similarity	0.7225	NPC472069
Intermediate Similarity	0.7222	NPC477042
Intermediate Similarity	0.7222	NPC470731
Intermediate Similarity	0.722	NPC294693
Intermediate Similarity	0.7217	NPC266249
Intermediate Similarity	0.7216	NPC471943
Intermediate Similarity	0.7216	NPC32534
Intermediate Similarity	0.7212	NPC77241
Intermediate Similarity	0.7212	NPC166209
Intermediate Similarity	0.7212	NPC13456
Intermediate Similarity	0.7212	NPC269203
Intermediate Similarity	0.7211	NPC477591
Intermediate Similarity	0.7209	NPC221100
Intermediate Similarity	0.7209	NPC234078
Intermediate Similarity	0.7208	NPC157583
Intermediate Similarity	0.7208	NPC145885
Intermediate Similarity	0.7208	NPC14113
Intermediate Similarity	0.7208	NPC84827
Intermediate Similarity	0.7208	NPC240088
Intermediate Similarity	0.7208	NPC473380
Intermediate Similarity	0.7189	NPC63545
Intermediate Similarity	0.7186	NPC470677
Intermediate Similarity	0.7184	NPC128244
Intermediate Similarity	0.7177	NPC471944
Intermediate Similarity	0.7173	NPC470680
Intermediate Similarity	0.7173	NPC100104
Intermediate Similarity	0.7169	NPC323969
Intermediate Similarity	0.7163	NPC81535
Intermediate Similarity	0.7163	NPC284338
Intermediate Similarity	0.715	NPC42372
Intermediate Similarity	0.715	NPC123839
Intermediate Similarity	0.7149	NPC229893
Intermediate Similarity	0.7143	NPC103119
Intermediate Similarity	0.7143	NPC57398
Intermediate Similarity	0.7143	NPC471192
Intermediate Similarity	0.7143	NPC213629
Intermediate Similarity	0.7136	NPC91179
Intermediate Similarity	0.7135	NPC470203
Intermediate Similarity	0.7135	NPC470440
Intermediate Similarity	0.7135	NPC194881
Intermediate Similarity	0.713	NPC476491
Intermediate Similarity	0.7128	NPC91895
Intermediate Similarity	0.7123	NPC472065
Intermediate Similarity	0.7121	NPC83774
Intermediate Similarity	0.712	NPC474492
Intermediate Similarity	0.7115	NPC171317
Intermediate Similarity	0.7113	NPC114637
Intermediate Similarity	0.7111	NPC267853
Intermediate Similarity	0.7111	NPC315062
Intermediate Similarity	0.711	NPC27041
Intermediate Similarity	0.7107	NPC293216
Intermediate Similarity	0.7105	NPC476464
Intermediate Similarity	0.7093	NPC316411
Intermediate Similarity	0.7089	NPC54420
Intermediate Similarity	0.7085	NPC12649
Intermediate Similarity	0.7083	NPC470204
Intermediate Similarity	0.7083	NPC122141
Intermediate Similarity	0.708	NPC244897
Intermediate Similarity	0.7078	NPC281049
Intermediate Similarity	0.7072	NPC476817
Intermediate Similarity	0.7068	NPC236711
Intermediate Similarity	0.7067	NPC227582
Intermediate Similarity	0.7067	NPC106824
Intermediate Similarity	0.7064	NPC470732
Intermediate Similarity	0.7059	NPC196251
Intermediate Similarity	0.7059	NPC63199
Intermediate Similarity	0.7059	NPC111602
Intermediate Similarity	0.7059	NPC321708
Intermediate Similarity	0.7059	NPC102338
Intermediate Similarity	0.7054	NPC192712
Intermediate Similarity	0.705	NPC61011
Intermediate Similarity	0.705	NPC24864
Intermediate Similarity	0.7044	NPC476527
Intermediate Similarity	0.7039	NPC47190
Intermediate Similarity	0.7035	NPC237188
Intermediate Similarity	0.7033	NPC34837
Intermediate Similarity	0.7031	NPC80681
Intermediate Similarity	0.703	NPC467063
Intermediate Similarity	0.7024	NPC472112
Intermediate Similarity	0.7023	NPC472070
Intermediate Similarity	0.7023	NPC478158
Intermediate Similarity	0.7023	NPC162860
Intermediate Similarity	0.701	NPC317105
Intermediate Similarity	0.7005	NPC472295
Intermediate Similarity	0.7005	NPC81802
Intermediate Similarity	0.7005	NPC247735
Intermediate Similarity	0.7005	NPC472210
Intermediate Similarity	0.7005	NPC269886
Intermediate Similarity	0.7	NPC126709
Intermediate Similarity	0.7	NPC248041
Intermediate Similarity	0.7	NPC74413
Intermediate Similarity	0.7	NPC200214
Intermediate Similarity	0.7	NPC251391
Remote Similarity	0.6995	NPC473376
Remote Similarity	0.6986	NPC141454
Remote Similarity	0.6985	NPC267885
Remote Similarity	0.6984	NPC471655
Remote Similarity	0.6976	NPC473666
Remote Similarity	0.6976	NPC255909
Remote Similarity	0.6974	NPC115232
Remote Similarity	0.6967	NPC252338
Remote Similarity	0.6967	NPC121327
Remote Similarity	0.6965	NPC314919
Remote Similarity	0.6965	NPC469896
Remote Similarity	0.6963	NPC229055
Remote Similarity	0.6957	NPC315617
Remote Similarity	0.6957	NPC472113
Remote Similarity	0.6957	NPC472292
Remote Similarity	0.6957	NPC316359
Remote Similarity	0.6955	NPC267811
Remote Similarity	0.6954	NPC116961
Remote Similarity	0.6952	NPC474916
Remote Similarity	0.6952	NPC474389
Remote Similarity	0.6952	NPC131887
Remote Similarity	0.6946	NPC46895
Remote Similarity	0.6941	NPC478157
Remote Similarity	0.694	NPC65408
Remote Similarity	0.6938	NPC472293
Remote Similarity	0.6935	NPC110500
Remote Similarity	0.6935	NPC149155
Remote Similarity	0.6935	NPC203468
Remote Similarity	0.6934	NPC300183
Remote Similarity	0.6919	NPC262338
Remote Similarity	0.6916	NPC88115
Remote Similarity	0.6915	NPC478186
Remote Similarity	0.6915	NPC283219
Remote Similarity	0.6915	NPC248462
Remote Similarity	0.6915	NPC219336
Remote Similarity	0.6908	NPC210123

Drug Structure

NPD6288 OpenBabel08211709092D 37 40 0 0 1 0 0 0 0 0999 V2000 10.0109 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8769 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1449 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1449 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -3.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 0.2024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -4.2976 0.0000 F 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 2.1691 1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0109 3.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 0.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 2.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 -1.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 2.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.7024 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 5 1 0 0 0 0 3 17 2 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 19 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 15 23 2 0 0 0 0 16 22 1 0 0 0 0 16 28 2 0 0 0 0 18 22 2 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 21 13 1 6 0 0 0 21 25 1 0 0 0 0 21 30 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 24 30 1 0 0 0 0 24 34 2 0 0 0 0 25 33 1 0 0 0 0 25 35 2 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000202
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56603686
ChEBI
CAS Number

Drug Properties

Molecular Weight	500.21
ALogP	-0.4707
MLogP	3.11
XLogP	2.244
HDA	8
HBD	2
Rotatable Bonds	14
TPSA	84.57
RO5 Violation	0