NPASS drugs

Drug Information

Drug ID:	NPD7174
Drug Name:
Molecular Formula:	C29H27FN2O5
Canonical SMILES:	COc1ccc2c(c1)N(c1ccccc1F)C(=O)[C@@]2(CCC(=O)O)N=C(C1CCc2c(C1)cccc2)O
Standard InCHI:	InChI=1S/C29H27FN2O5/c1-37-21-12-13-22-25(17-21)32(24-9-5-4-8-23(24)30)28(36)29(22,15-14-26(33)34)31-27(35)20-11-10-18-6-2-3-7-19(18)16-20/h2-9,12-13,17,20H,10-11,14-16H2,1H3,(H,31,35)(H,33,34)/t20?,29-/m0/s1
Standard InCHIKey:	RORYEMYJJAIHBK-PRTIIRGTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7174

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	269
0.1-0.2	1259
0.2-0.3	4300
0.3-0.4	8227
0.4-0.5	8422
0.5-0.6	7058
0.6-0.7	1288
0.7-0.8	67
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	0.7688	NPC204970
Intermediate Similarity	0.7588	NPC474059
Intermediate Similarity	0.7452	NPC14339
Intermediate Similarity	0.7413	NPC174629
Intermediate Similarity	0.74	NPC21425
Intermediate Similarity	0.7343	NPC67904
Intermediate Similarity	0.734	NPC473004
Intermediate Similarity	0.733	NPC100863
Intermediate Similarity	0.7273	NPC39822
Intermediate Similarity	0.7264	NPC205926
Intermediate Similarity	0.7241	NPC473569
Intermediate Similarity	0.7238	NPC473460
Intermediate Similarity	0.7206	NPC28510
Intermediate Similarity	0.7206	NPC22476
Intermediate Similarity	0.7204	NPC87714
Intermediate Similarity	0.7202	NPC473041
Intermediate Similarity	0.7202	NPC303658
Intermediate Similarity	0.7184	NPC230313
Intermediate Similarity	0.7183	NPC100573
Intermediate Similarity	0.7183	NPC90185
Intermediate Similarity	0.7183	NPC207873
Intermediate Similarity	0.7169	NPC288110
Intermediate Similarity	0.7163	NPC87413
Intermediate Similarity	0.7156	NPC207971
Intermediate Similarity	0.713	NPC10732
Intermediate Similarity	0.713	NPC264176
Intermediate Similarity	0.7129	NPC5374
Intermediate Similarity	0.7129	NPC473007
Intermediate Similarity	0.7123	NPC268077
Intermediate Similarity	0.7116	NPC476651
Intermediate Similarity	0.7101	NPC243626
Intermediate Similarity	0.7093	NPC473105
Intermediate Similarity	0.7085	NPC21638
Intermediate Similarity	0.7081	NPC71124
Intermediate Similarity	0.7078	NPC305984
Intermediate Similarity	0.7073	NPC473008
Intermediate Similarity	0.707	NPC471561
Intermediate Similarity	0.7067	NPC194740
Intermediate Similarity	0.7064	NPC55470
Intermediate Similarity	0.7059	NPC10653
Intermediate Similarity	0.7059	NPC318525
Intermediate Similarity	0.7056	NPC308943
Intermediate Similarity	0.7056	NPC4687
Intermediate Similarity	0.7051	NPC127996
Intermediate Similarity	0.7051	NPC159815
Intermediate Similarity	0.7039	NPC203628
Intermediate Similarity	0.7032	NPC152768
Intermediate Similarity	0.7032	NPC148183
Intermediate Similarity	0.7028	NPC295898
Intermediate Similarity	0.7027	NPC60621
Intermediate Similarity	0.7024	NPC477186
Intermediate Similarity	0.7023	NPC470931
Intermediate Similarity	0.7022	NPC473458
Intermediate Similarity	0.7014	NPC37957
Intermediate Similarity	0.7014	NPC138830
Intermediate Similarity	0.7014	NPC127178
Intermediate Similarity	0.7014	NPC222046
Intermediate Similarity	0.7014	NPC153923
Intermediate Similarity	0.7013	NPC475816
Intermediate Similarity	0.7009	NPC477161
Intermediate Similarity	0.7009	NPC122886
Intermediate Similarity	0.7005	NPC82541
Intermediate Similarity	0.7	NPC126556
Intermediate Similarity	0.7	NPC17677
Intermediate Similarity	0.7	NPC313327
Intermediate Similarity	0.7	NPC193906
Intermediate Similarity	0.7	NPC23080
Remote Similarity	0.6991	NPC477160
Remote Similarity	0.6991	NPC311906
Remote Similarity	0.6986	NPC298449
Remote Similarity	0.6982	NPC128115
Remote Similarity	0.6982	NPC174760
Remote Similarity	0.6977	NPC222561
Remote Similarity	0.6972	NPC470481
Remote Similarity	0.6972	NPC470482
Remote Similarity	0.6972	NPC472098
Remote Similarity	0.6972	NPC119722
Remote Similarity	0.6971	NPC254957
Remote Similarity	0.6963	NPC473422
Remote Similarity	0.6963	NPC475147
Remote Similarity	0.6955	NPC330009
Remote Similarity	0.6955	NPC234772
Remote Similarity	0.6948	NPC473005
Remote Similarity	0.6944	NPC39679
Remote Similarity	0.6941	NPC473006
Remote Similarity	0.6939	NPC299582
Remote Similarity	0.6933	NPC473449
Remote Similarity	0.6926	NPC184680
Remote Similarity	0.6923	NPC169402
Remote Similarity	0.6919	NPC469915
Remote Similarity	0.6916	NPC471762
Remote Similarity	0.6909	NPC189661
Remote Similarity	0.6905	NPC303214
Remote Similarity	0.6901	NPC232600
Remote Similarity	0.69	NPC474192
Remote Similarity	0.69	NPC475720
Remote Similarity	0.6897	NPC470784
Remote Similarity	0.6897	NPC470785
Remote Similarity	0.6897	NPC131486
Remote Similarity	0.6897	NPC474183
Remote Similarity	0.6892	NPC96321
Remote Similarity	0.6892	NPC77777
Remote Similarity	0.689	NPC203972
Remote Similarity	0.6883	NPC473187
Remote Similarity	0.6881	NPC269449
Remote Similarity	0.6875	NPC46259
Remote Similarity	0.6872	NPC471513
Remote Similarity	0.6854	NPC11017
Remote Similarity	0.6842	NPC66777
Remote Similarity	0.6837	NPC41216
Remote Similarity	0.6837	NPC191863
Remote Similarity	0.6837	NPC133470
Remote Similarity	0.6837	NPC289776
Remote Similarity	0.6835	NPC475133
Remote Similarity	0.6833	NPC116238
Remote Similarity	0.6832	NPC9475
Remote Similarity	0.683	NPC472099
Remote Similarity	0.683	NPC150239
Remote Similarity	0.6822	NPC471489
Remote Similarity	0.6822	NPC81939
Remote Similarity	0.682	NPC478075
Remote Similarity	0.682	NPC133609
Remote Similarity	0.682	NPC249583
Remote Similarity	0.682	NPC198160
Remote Similarity	0.6812	NPC473815
Remote Similarity	0.6798	NPC321211
Remote Similarity	0.6793	NPC475666
Remote Similarity	0.6792	NPC243834
Remote Similarity	0.6792	NPC189079
Remote Similarity	0.6792	NPC70956
Remote Similarity	0.6784	NPC231924
Remote Similarity	0.6784	NPC115588
Remote Similarity	0.6777	NPC198401
Remote Similarity	0.6773	NPC471532
Remote Similarity	0.677	NPC148124
Remote Similarity	0.6766	NPC307640
Remote Similarity	0.6766	NPC73280
Remote Similarity	0.6765	NPC287588
Remote Similarity	0.6763	NPC150308
Remote Similarity	0.6763	NPC244543
Remote Similarity	0.6762	NPC280964
Remote Similarity	0.6762	NPC114335
Remote Similarity	0.6762	NPC141915
Remote Similarity	0.6752	NPC151171
Remote Similarity	0.675	NPC67401
Remote Similarity	0.6748	NPC179704
Remote Similarity	0.6746	NPC64140
Remote Similarity	0.6746	NPC174122
Remote Similarity	0.6743	NPC193777
Remote Similarity	0.6742	NPC116178
Remote Similarity	0.6741	NPC247803
Remote Similarity	0.6734	NPC472115
Remote Similarity	0.6734	NPC472114
Remote Similarity	0.6731	NPC469830
Remote Similarity	0.673	NPC471825
Remote Similarity	0.6726	NPC99724
Remote Similarity	0.6726	NPC3207
Remote Similarity	0.6725	NPC248903
Remote Similarity	0.6725	NPC470480
Remote Similarity	0.6715	NPC322621
Remote Similarity	0.6713	NPC311357
Remote Similarity	0.6713	NPC474077
Remote Similarity	0.6712	NPC475910
Remote Similarity	0.6712	NPC321166
Remote Similarity	0.6712	NPC217903
Remote Similarity	0.6699	NPC234069
Remote Similarity	0.6698	NPC329747
Remote Similarity	0.6697	NPC195787
Remote Similarity	0.6697	NPC246140
Remote Similarity	0.6697	NPC300156
Remote Similarity	0.6696	NPC250960
Remote Similarity	0.6696	NPC74216
Remote Similarity	0.6696	NPC274640
Remote Similarity	0.6696	NPC71539
Remote Similarity	0.6683	NPC33902
Remote Similarity	0.6683	NPC276674
Remote Similarity	0.6682	NPC206109
Remote Similarity	0.6682	NPC174758
Remote Similarity	0.6682	NPC469589
Remote Similarity	0.6682	NPC306376
Remote Similarity	0.6682	NPC114039
Remote Similarity	0.6681	NPC132329
Remote Similarity	0.6681	NPC319232
Remote Similarity	0.6681	NPC26928
Remote Similarity	0.6681	NPC24370
Remote Similarity	0.6667	NPC477395
Remote Similarity	0.6667	NPC310211
Remote Similarity	0.6667	NPC308137
Remote Similarity	0.6667	NPC283207
Remote Similarity	0.6667	NPC477397
Remote Similarity	0.6667	NPC5630
Remote Similarity	0.6667	NPC285941
Remote Similarity	0.6667	NPC474904
Remote Similarity	0.6667	NPC267423
Remote Similarity	0.6653	NPC284685
Remote Similarity	0.6653	NPC88923
Remote Similarity	0.6653	NPC100734
Remote Similarity	0.6653	NPC315634
Remote Similarity	0.6652	NPC34580
Remote Similarity	0.6652	NPC471304

Drug Structure

NPD7174 OpenBabel08211711362D 39 43 0 0 1 0 0 0 0 0999 V2000 3.6347 0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0995 -2.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0995 -1.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 2.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 2.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2532 -3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2532 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5863 2.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5605 -3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7141 -2.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 -1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 -2.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1751 -3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 -2.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5605 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4068 -2.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4068 -1.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7141 -1.5467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5020 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1022 0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1751 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 -1.5467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5813 1.1489 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1751 -2.0353 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 -0.3288 -4.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0214 -4.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 -0.0808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 -0.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4315 -0.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0214 -5.4558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7141 0.4078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 23 2 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 20 27 1 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 24 32 1 0 0 0 0 25 32 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 31 2 3 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 28 36 2 0 0 0 0 29 15 1 1 0 0 0 29 31 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001174
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	127948
ChEBI
CAS Number

Drug Properties

Molecular Weight	502.19
ALogP	-0.0283
MLogP	3.77
XLogP	6.959
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	99.43
RO5 Violation	1