NPASS drugs

Drug Information

Drug ID:	NPD4972
Drug Name:	E-3030
Molecular Formula:	C22H23ClFNO5
Canonical SMILES:	N#Cc1cc(Cl)ccc1OC[C@H](COc1cccc(c1)C[C@@H](C(=O)[O-])OC(C)C)F
Standard InCHI:	InChI=1S/C22H23ClFNO5/c1-14(2)30-21(22(26)27)9-15-4-3-5-19(8-15)28-12-18(24)13-29-20-7-6-17(23)10-16(20)11-25/h3-8,10,14,18,21H,9,12-13H2,1-2H3,(H,26,27)/p-1/t18-,21-/m0/s1
Standard InCHIKey:	QICKBMIIFBKLBR-RXVVDRJESA-M
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4972

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	1249
0.2-0.3	3206
0.3-0.4	8685
0.4-0.5	4680
0.5-0.6	6051
0.6-0.7	6779
0.7-0.8	33
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	0.7632	NPC66643
Intermediate Similarity	0.7315	NPC151237
Intermediate Similarity	0.7273	NPC476399
Intermediate Similarity	0.7267	NPC279379
Intermediate Similarity	0.7233	NPC86087
Intermediate Similarity	0.7188	NPC288452
Intermediate Similarity	0.7188	NPC289690
Intermediate Similarity	0.7179	NPC273984
Intermediate Similarity	0.7143	NPC210674
Intermediate Similarity	0.7117	NPC160378
Intermediate Similarity	0.7099	NPC182475
Intermediate Similarity	0.7089	NPC34456
Intermediate Similarity	0.7059	NPC471746
Intermediate Similarity	0.7055	NPC28326
Intermediate Similarity	0.7051	NPC79184
Intermediate Similarity	0.7051	NPC307042
Intermediate Similarity	0.7044	NPC224941
Intermediate Similarity	0.7044	NPC211386
Intermediate Similarity	0.7044	NPC311430
Intermediate Similarity	0.7044	NPC476018
Intermediate Similarity	0.7044	NPC475029
Intermediate Similarity	0.7039	NPC320287
Intermediate Similarity	0.7032	NPC474623
Intermediate Similarity	0.7032	NPC474651
Intermediate Similarity	0.7024	NPC300329
Intermediate Similarity	0.7022	NPC188618
Intermediate Similarity	0.7019	NPC475028
Intermediate Similarity	0.7019	NPC476025
Intermediate Similarity	0.7019	NPC475005
Intermediate Similarity	0.7019	NPC474943
Intermediate Similarity	0.7006	NPC11173
Intermediate Similarity	0.7	NPC471504
Intermediate Similarity	0.7	NPC473290
Remote Similarity	0.6994	NPC253481
Remote Similarity	0.6994	NPC470637
Remote Similarity	0.6994	NPC253722
Remote Similarity	0.6994	NPC31751
Remote Similarity	0.6987	NPC241354
Remote Similarity	0.6982	NPC470085
Remote Similarity	0.6982	NPC474388
Remote Similarity	0.6982	NPC474170
Remote Similarity	0.6982	NPC470086
Remote Similarity	0.6982	NPC472535
Remote Similarity	0.6975	NPC475045
Remote Similarity	0.6974	NPC90577
Remote Similarity	0.6968	NPC264428
Remote Similarity	0.6968	NPC223807
Remote Similarity	0.6964	NPC221091
Remote Similarity	0.6964	NPC259576
Remote Similarity	0.6962	NPC269421
Remote Similarity	0.6957	NPC471069
Remote Similarity	0.6957	NPC471068
Remote Similarity	0.6954	NPC267064
Remote Similarity	0.6948	NPC170749
Remote Similarity	0.6937	NPC475011
Remote Similarity	0.6937	NPC72796
Remote Similarity	0.6937	NPC44245
Remote Similarity	0.6933	NPC234956
Remote Similarity	0.6933	NPC475044
Remote Similarity	0.6933	NPC475063
Remote Similarity	0.6928	NPC287275
Remote Similarity	0.6923	NPC177839
Remote Similarity	0.6918	NPC168799
Remote Similarity	0.6918	NPC155209
Remote Similarity	0.6914	NPC471070
Remote Similarity	0.6914	NPC269383
Remote Similarity	0.6914	NPC471071
Remote Similarity	0.6914	NPC471072
Remote Similarity	0.6914	NPC151030
Remote Similarity	0.6909	NPC473090
Remote Similarity	0.6909	NPC472840
Remote Similarity	0.6909	NPC474036
Remote Similarity	0.6899	NPC198388
Remote Similarity	0.6892	NPC51345
Remote Similarity	0.689	NPC164599
Remote Similarity	0.6886	NPC143892
Remote Similarity	0.6886	NPC299090
Remote Similarity	0.6886	NPC283081
Remote Similarity	0.6886	NPC221383
Remote Similarity	0.6886	NPC310259
Remote Similarity	0.6882	NPC295650
Remote Similarity	0.6875	NPC37065
Remote Similarity	0.6875	NPC474600
Remote Similarity	0.6875	NPC309744
Remote Similarity	0.6875	NPC311339
Remote Similarity	0.6868	NPC28160
Remote Similarity	0.6867	NPC76657
Remote Similarity	0.6864	NPC477941
Remote Similarity	0.6863	NPC261661
Remote Similarity	0.6863	NPC27198
Remote Similarity	0.686	NPC34725
Remote Similarity	0.686	NPC276059
Remote Similarity	0.686	NPC241774
Remote Similarity	0.686	NPC122623
Remote Similarity	0.6859	NPC474670
Remote Similarity	0.6857	NPC112418
Remote Similarity	0.6855	NPC280476
Remote Similarity	0.6855	NPC5419
Remote Similarity	0.6855	NPC18074
Remote Similarity	0.6855	NPC119985
Remote Similarity	0.6855	NPC61
Remote Similarity	0.6855	NPC25581
Remote Similarity	0.6854	NPC472032
Remote Similarity	0.6848	NPC119640
Remote Similarity	0.6848	NPC183646
Remote Similarity	0.6845	NPC4958
Remote Similarity	0.6845	NPC117463
Remote Similarity	0.6845	NPC294972
Remote Similarity	0.6845	NPC92054
Remote Similarity	0.6845	NPC140722
Remote Similarity	0.6845	NPC299923
Remote Similarity	0.6845	NPC472969
Remote Similarity	0.6836	NPC68850
Remote Similarity	0.6836	NPC234053
Remote Similarity	0.6835	NPC473271
Remote Similarity	0.6835	NPC19242
Remote Similarity	0.6833	NPC271958
Remote Similarity	0.6833	NPC134413
Remote Similarity	0.6833	NPC263507
Remote Similarity	0.6833	NPC45112
Remote Similarity	0.6831	NPC471801
Remote Similarity	0.6829	NPC100675
Remote Similarity	0.6824	NPC475890
Remote Similarity	0.6821	NPC313922
Remote Similarity	0.6821	NPC472623
Remote Similarity	0.6821	NPC257277
Remote Similarity	0.6821	NPC98748
Remote Similarity	0.6818	NPC471745
Remote Similarity	0.6815	NPC31707
Remote Similarity	0.6813	NPC222036
Remote Similarity	0.6813	NPC108278
Remote Similarity	0.6813	NPC7526
Remote Similarity	0.6813	NPC2363
Remote Similarity	0.681	NPC307883
Remote Similarity	0.681	NPC284409
Remote Similarity	0.6807	NPC18211
Remote Similarity	0.6807	NPC304956
Remote Similarity	0.6807	NPC476457
Remote Similarity	0.6805	NPC98809
Remote Similarity	0.6805	NPC476394
Remote Similarity	0.68	NPC45104
Remote Similarity	0.68	NPC471503
Remote Similarity	0.68	NPC301089
Remote Similarity	0.68	NPC471744
Remote Similarity	0.68	NPC471498
Remote Similarity	0.6797	NPC14287
Remote Similarity	0.6795	NPC101894
Remote Similarity	0.6795	NPC329272
Remote Similarity	0.6792	NPC193334
Remote Similarity	0.679	NPC471630
Remote Similarity	0.679	NPC55615
Remote Similarity	0.679	NPC77955
Remote Similarity	0.679	NPC128529
Remote Similarity	0.679	NPC283019
Remote Similarity	0.679	NPC149320
Remote Similarity	0.679	NPC286843
Remote Similarity	0.679	NPC64230
Remote Similarity	0.679	NPC177281
Remote Similarity	0.679	NPC71638
Remote Similarity	0.679	NPC476455
Remote Similarity	0.679	NPC471719
Remote Similarity	0.679	NPC160727
Remote Similarity	0.679	NPC283331
Remote Similarity	0.6788	NPC474037
Remote Similarity	0.6788	NPC210354
Remote Similarity	0.6788	NPC31081
Remote Similarity	0.6788	NPC131971
Remote Similarity	0.6788	NPC245219
Remote Similarity	0.6788	NPC184053
Remote Similarity	0.6788	NPC176586
Remote Similarity	0.6788	NPC472332
Remote Similarity	0.6788	NPC472335
Remote Similarity	0.6786	NPC208507
Remote Similarity	0.6786	NPC472333
Remote Similarity	0.6786	NPC474422
Remote Similarity	0.6784	NPC246566
Remote Similarity	0.6784	NPC95498
Remote Similarity	0.6782	NPC40920
Remote Similarity	0.6782	NPC223335
Remote Similarity	0.6781	NPC231251
Remote Similarity	0.6781	NPC88868
Remote Similarity	0.6781	NPC25067
Remote Similarity	0.678	NPC134047
Remote Similarity	0.678	NPC173729
Remote Similarity	0.678	NPC272750
Remote Similarity	0.678	NPC223006
Remote Similarity	0.6779	NPC322358
Remote Similarity	0.6776	NPC474874
Remote Similarity	0.6774	NPC140521
Remote Similarity	0.6774	NPC89630
Remote Similarity	0.6772	NPC153547
Remote Similarity	0.6772	NPC238309
Remote Similarity	0.677	NPC166672
Remote Similarity	0.677	NPC18804
Remote Similarity	0.677	NPC267412
Remote Similarity	0.677	NPC84894
Remote Similarity	0.677	NPC164269
Remote Similarity	0.677	NPC195343
Remote Similarity	0.677	NPC307412
Remote Similarity	0.677	NPC198381

Drug Structure

NPD4972 OpenBabel08211706322D 30 31 0 0 1 0 0 0 0 0999 V2000 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 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 0.0000 -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 1 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 2.5981 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 O 0 5 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 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 15 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 17 2 0 0 0 0 7 20 2 0 0 0 0 8 15 2 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 25 3 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 1 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 9 1 1 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 M CHG 1 27 -1 M END $$$$

External Identifiers

TTD	DIB008701
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	434.12
ALogP	-0.1909
MLogP	3
XLogP	4.395
HDA	4
HBD	0
Rotatable Bonds	16
TPSA	91.61
RO5 Violation	1