NPASS drugs

Drug Information

Drug ID:	NPD4971
Drug Name:
Molecular Formula:	C22H23ClF2N4O5
Canonical SMILES:	CON=C(c1ccc(cc1)CN=C([C@@H]1CCN1C(=O)[C@@H](c1cc(Cl)cc(c1)OC(F)F)O)O)N
Standard InCHI:	InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)/t17-,18+/m0/s1
Standard InCHIKey:	XSNMGLZVFNDDPW-ZWKOTPCHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4971

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	207
0.1-0.2	1229
0.2-0.3	6516
0.3-0.4	6536
0.4-0.5	10524
0.5-0.6	5604
0.6-0.7	274
0.7-0.8	0
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
Remote Similarity	0.6837	NPC219350
Remote Similarity	0.6837	NPC194699
Remote Similarity	0.6814	NPC138083
Remote Similarity	0.6814	NPC315542
Remote Similarity	0.6788	NPC319320
Remote Similarity	0.6788	NPC287757
Remote Similarity	0.6768	NPC151030
Remote Similarity	0.6768	NPC269383
Remote Similarity	0.6712	NPC277306
Remote Similarity	0.6712	NPC469442
Remote Similarity	0.67	NPC45112
Remote Similarity	0.67	NPC263507
Remote Similarity	0.67	NPC271958
Remote Similarity	0.67	NPC134413
Remote Similarity	0.6683	NPC283207
Remote Similarity	0.6667	NPC164608
Remote Similarity	0.6652	NPC25539
Remote Similarity	0.6636	NPC242728
Remote Similarity	0.6618	NPC32064
Remote Similarity	0.6618	NPC276120
Remote Similarity	0.6617	NPC49315
Remote Similarity	0.6603	NPC51047
Remote Similarity	0.6597	NPC324081
Remote Similarity	0.6579	NPC9373
Remote Similarity	0.657	NPC299806
Remote Similarity	0.6569	NPC475421
Remote Similarity	0.6559	NPC471316
Remote Similarity	0.6558	NPC469443
Remote Similarity	0.6553	NPC86678
Remote Similarity	0.6535	NPC306804
Remote Similarity	0.6533	NPC254700
Remote Similarity	0.6526	NPC473371
Remote Similarity	0.6524	NPC64140
Remote Similarity	0.6524	NPC174122
Remote Similarity	0.6517	NPC196091
Remote Similarity	0.6502	NPC227778
Remote Similarity	0.65	NPC473502
Remote Similarity	0.6498	NPC96730
Remote Similarity	0.6495	NPC144314
Remote Similarity	0.6488	NPC194671
Remote Similarity	0.6488	NPC269750
Remote Similarity	0.6476	NPC234069
Remote Similarity	0.6473	NPC167763
Remote Similarity	0.6473	NPC470903
Remote Similarity	0.6473	NPC470112
Remote Similarity	0.6468	NPC280022
Remote Similarity	0.6465	NPC50548
Remote Similarity	0.6449	NPC149962
Remote Similarity	0.644	NPC16188
Remote Similarity	0.6422	NPC279871
Remote Similarity	0.6418	NPC209463
Remote Similarity	0.6415	NPC473407
Remote Similarity	0.6415	NPC470728
Remote Similarity	0.6415	NPC473378
Remote Similarity	0.6411	NPC235194
Remote Similarity	0.6402	NPC471563
Remote Similarity	0.6393	NPC473460
Remote Similarity	0.639	NPC50016
Remote Similarity	0.6386	NPC66490
Remote Similarity	0.638	NPC220060
Remote Similarity	0.6373	NPC137627
Remote Similarity	0.6373	NPC273755
Remote Similarity	0.6373	NPC132771
Remote Similarity	0.6368	NPC29531
Remote Similarity	0.6368	NPC240130
Remote Similarity	0.6368	NPC61332
Remote Similarity	0.6359	NPC123859
Remote Similarity	0.6355	NPC40234
Remote Similarity	0.6355	NPC328763
Remote Similarity	0.6351	NPC469444
Remote Similarity	0.6341	NPC476227
Remote Similarity	0.6341	NPC159767
Remote Similarity	0.6341	NPC155506
Remote Similarity	0.6341	NPC471165
Remote Similarity	0.6337	NPC294516
Remote Similarity	0.6337	NPC107938
Remote Similarity	0.6333	NPC471314
Remote Similarity	0.6333	NPC471315
Remote Similarity	0.6326	NPC264938
Remote Similarity	0.6324	NPC89831
Remote Similarity	0.6313	NPC207675
Remote Similarity	0.6313	NPC212699
Remote Similarity	0.6313	NPC39528
Remote Similarity	0.631	NPC474855
Remote Similarity	0.631	NPC79465
Remote Similarity	0.631	NPC90194
Remote Similarity	0.631	NPC474787
Remote Similarity	0.631	NPC273907
Remote Similarity	0.631	NPC151706
Remote Similarity	0.631	NPC118099
Remote Similarity	0.631	NPC293377
Remote Similarity	0.631	NPC76785
Remote Similarity	0.631	NPC260045
Remote Similarity	0.631	NPC476102
Remote Similarity	0.631	NPC475598
Remote Similarity	0.631	NPC474811
Remote Similarity	0.631	NPC475318
Remote Similarity	0.631	NPC49577
Remote Similarity	0.631	NPC9687
Remote Similarity	0.6305	NPC208280
Remote Similarity	0.6303	NPC213529
Remote Similarity	0.63	NPC241794
Remote Similarity	0.6294	NPC123011
Remote Similarity	0.6294	NPC256689
Remote Similarity	0.6294	NPC476268
Remote Similarity	0.629	NPC473422
Remote Similarity	0.6286	NPC294951
Remote Similarity	0.6281	NPC244336
Remote Similarity	0.6276	NPC202198
Remote Similarity	0.6275	NPC475204
Remote Similarity	0.6275	NPC475123
Remote Similarity	0.6275	NPC46009
Remote Similarity	0.6268	NPC270301
Remote Similarity	0.6267	NPC469445
Remote Similarity	0.6267	NPC326333
Remote Similarity	0.6262	NPC26108
Remote Similarity	0.6262	NPC473354
Remote Similarity	0.6262	NPC17698
Remote Similarity	0.6262	NPC165285
Remote Similarity	0.6262	NPC248822
Remote Similarity	0.6257	NPC266425
Remote Similarity	0.6256	NPC473491
Remote Similarity	0.6256	NPC328649
Remote Similarity	0.625	NPC471561
Remote Similarity	0.625	NPC97526
Remote Similarity	0.625	NPC475544
Remote Similarity	0.625	NPC45037
Remote Similarity	0.625	NPC469243
Remote Similarity	0.625	NPC119652
Remote Similarity	0.6244	NPC230611
Remote Similarity	0.6239	NPC323662
Remote Similarity	0.6238	NPC63931
Remote Similarity	0.6238	NPC472923
Remote Similarity	0.623	NPC83289
Remote Similarity	0.623	NPC189724
Remote Similarity	0.623	NPC212850
Remote Similarity	0.6226	NPC262725
Remote Similarity	0.6214	NPC475532
Remote Similarity	0.6211	NPC326027
Remote Similarity	0.6209	NPC471050
Remote Similarity	0.6209	NPC471049
Remote Similarity	0.6209	NPC471048
Remote Similarity	0.6207	NPC61004
Remote Similarity	0.6207	NPC304074
Remote Similarity	0.6207	NPC471771
Remote Similarity	0.6207	NPC290755
Remote Similarity	0.6205	NPC245974
Remote Similarity	0.6204	NPC302715
Remote Similarity	0.6199	NPC311357
Remote Similarity	0.6197	NPC4910
Remote Similarity	0.6197	NPC329731
Remote Similarity	0.6197	NPC94862
Remote Similarity	0.6195	NPC276506
Remote Similarity	0.6195	NPC198254
Remote Similarity	0.6195	NPC473693
Remote Similarity	0.6195	NPC274198
Remote Similarity	0.6195	NPC471568
Remote Similarity	0.619	NPC473404
Remote Similarity	0.6186	NPC477526
Remote Similarity	0.6184	NPC473402
Remote Similarity	0.6182	NPC476661
Remote Similarity	0.6182	NPC473450
Remote Similarity	0.6182	NPC477551
Remote Similarity	0.6179	NPC314743
Remote Similarity	0.6178	NPC476989
Remote Similarity	0.6176	NPC233650
Remote Similarity	0.6175	NPC184933
Remote Similarity	0.6175	NPC59827
Remote Similarity	0.6168	NPC124626
Remote Similarity	0.6168	NPC147847
Remote Similarity	0.6167	NPC53596
Remote Similarity	0.6167	NPC160120
Remote Similarity	0.6167	NPC3921
Remote Similarity	0.6167	NPC17388
Remote Similarity	0.6167	NPC471308
Remote Similarity	0.6167	NPC289330
Remote Similarity	0.6165	NPC328494
Remote Similarity	0.6164	NPC477552
Remote Similarity	0.6164	NPC477550
Remote Similarity	0.6162	NPC478189
Remote Similarity	0.6161	NPC99723
Remote Similarity	0.6158	NPC223207
Remote Similarity	0.6158	NPC313694
Remote Similarity	0.6158	NPC135006
Remote Similarity	0.6158	NPC242159
Remote Similarity	0.6154	NPC476662
Remote Similarity	0.6154	NPC196243
Remote Similarity	0.615	NPC56635
Remote Similarity	0.6146	NPC134858
Remote Similarity	0.6146	NPC477838
Remote Similarity	0.6146	NPC477837
Remote Similarity	0.6146	NPC186617
Remote Similarity	0.6142	NPC153644
Remote Similarity	0.6142	NPC233702
Remote Similarity	0.6141	NPC29477
Remote Similarity	0.614	NPC163961
Remote Similarity	0.614	NPC473305
Remote Similarity	0.6135	NPC248670
Remote Similarity	0.6131	NPC244509
Remote Similarity	0.6129	NPC319774

Drug Structure

NPD4971 OpenBabel08211706322D 38 40 0 0 1 0 0 0 0 0999 V2000 8.7274 -1.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0532 2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 2.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2779 1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 3.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 5.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4483 2.6730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2438 1.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 6.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 3.5696 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 7.2438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3282 5.5708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9509 1.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 1.4483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5027 0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 2.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 2.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 1.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4686 -0.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 6.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6921 2.7932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9169 1.5684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 3.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 3.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 4 1 0 0 0 0 2 12 2 0 0 0 0 3 5 2 0 0 0 0 3 12 1 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 29 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 16 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 15 23 1 0 0 0 0 16 34 1 0 0 0 0 17 20 1 6 0 0 0 17 29 1 0 0 0 0 18 21 1 1 0 0 0 18 30 1 0 0 0 0 19 26 1 0 0 0 0 19 28 2 3 0 0 0 20 27 2 3 0 0 0 20 31 1 0 0 0 0 21 29 1 0 0 0 0 21 32 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 34 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 28 33 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000451
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9961205
ChEBI
CAS Number

Drug Properties

Molecular Weight	496.13
ALogP	-0.9939
MLogP	2.56
XLogP	3.339
HDA	6
HBD	3
Rotatable Bonds	17
TPSA	129.97
RO5 Violation	0