NPASS drugs

Drug Information

Drug ID:	NPD6612
Drug Name:	RPL-554
Molecular Formula:	C26H31N5O4
Canonical SMILES:	COc1cc2c(cc1OC)CCn1c2c/c(=Nc2c(C)cc(cc2C)C)/n(c1=O)CCNC(=N)O
Standard InCHI:	InChI=1S/C26H31N5O4/c1-15-10-16(2)24(17(3)11-15)29-23-14-20-19-13-22(35-5)21(34-4)12-18(19)6-8-30(20)26(33)31(23)9-7-28-25(27)32/h10-14H,6-9H2,1-5H3,(H3,27,28,32)/b29-23+
Standard InCHIKey:	CSOBIBXVIYAXFM-BYNJWEBRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6612

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	321
0.1-0.2	1612
0.2-0.3	9274
0.3-0.4	3713
0.4-0.5	10253
0.5-0.6	4600
0.6-0.7	1001
0.7-0.8	116
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	0.7795	NPC79213
Intermediate Similarity	0.77	NPC25897
Intermediate Similarity	0.7512	NPC261388
Intermediate Similarity	0.7473	NPC13397
Intermediate Similarity	0.7448	NPC285941
Intermediate Similarity	0.7432	NPC476568
Intermediate Similarity	0.7423	NPC190461
Intermediate Similarity	0.738	NPC216816
Intermediate Similarity	0.7374	NPC320088
Intermediate Similarity	0.7366	NPC203784
Intermediate Similarity	0.7366	NPC126519
Intermediate Similarity	0.7366	NPC170503
Intermediate Similarity	0.736	NPC276674
Intermediate Similarity	0.736	NPC33902
Intermediate Similarity	0.7322	NPC207824
Intermediate Similarity	0.7322	NPC60538
Intermediate Similarity	0.7312	NPC187022
Intermediate Similarity	0.7312	NPC80129
Intermediate Similarity	0.7292	NPC66573
Intermediate Similarity	0.7277	NPC35627
Intermediate Similarity	0.7277	NPC81247
Intermediate Similarity	0.7277	NPC476573
Intermediate Similarity	0.7254	NPC69712
Intermediate Similarity	0.7254	NPC477562
Intermediate Similarity	0.7254	NPC26240
Intermediate Similarity	0.7243	NPC277669
Intermediate Similarity	0.7243	NPC76213
Intermediate Similarity	0.7225	NPC284183
Intermediate Similarity	0.7225	NPC121275
Intermediate Similarity	0.7225	NPC4138
Intermediate Similarity	0.722	NPC212163
Intermediate Similarity	0.7194	NPC287588
Intermediate Similarity	0.7182	NPC476567
Intermediate Similarity	0.7182	NPC128019
Intermediate Similarity	0.7182	NPC136860
Intermediate Similarity	0.7179	NPC66341
Intermediate Similarity	0.7179	NPC477020
Intermediate Similarity	0.7179	NPC192135
Intermediate Similarity	0.7167	NPC474915
Intermediate Similarity	0.7167	NPC213206
Intermediate Similarity	0.7167	NPC328750
Intermediate Similarity	0.7167	NPC188163
Intermediate Similarity	0.7166	NPC2295
Intermediate Similarity	0.7166	NPC477564
Intermediate Similarity	0.7165	NPC109925
Intermediate Similarity	0.7164	NPC474904
Intermediate Similarity	0.7164	NPC312531
Intermediate Similarity	0.7163	NPC473460
Intermediate Similarity	0.7151	NPC81733
Intermediate Similarity	0.7151	NPC326316
Intermediate Similarity	0.715	NPC295676
Intermediate Similarity	0.715	NPC471604
Intermediate Similarity	0.715	NPC204947
Intermediate Similarity	0.7143	NPC78284
Intermediate Similarity	0.7136	NPC249405
Intermediate Similarity	0.7128	NPC325871
Intermediate Similarity	0.7128	NPC99659
Intermediate Similarity	0.7128	NPC93593
Intermediate Similarity	0.712	NPC24954
Intermediate Similarity	0.7112	NPC476580
Intermediate Similarity	0.7111	NPC314682
Intermediate Similarity	0.7104	NPC185838
Intermediate Similarity	0.7098	NPC86144
Intermediate Similarity	0.7098	NPC304659
Intermediate Similarity	0.7097	NPC97221
Intermediate Similarity	0.7097	NPC192768
Intermediate Similarity	0.7097	NPC88249
Intermediate Similarity	0.7097	NPC151895
Intermediate Similarity	0.7097	NPC220858
Intermediate Similarity	0.7095	NPC253429
Intermediate Similarity	0.7085	NPC179704
Intermediate Similarity	0.7083	NPC324144
Intermediate Similarity	0.7083	NPC475393
Intermediate Similarity	0.7081	NPC135538
Intermediate Similarity	0.7081	NPC246587
Intermediate Similarity	0.7081	NPC24233
Intermediate Similarity	0.7081	NPC476571
Intermediate Similarity	0.7081	NPC147390
Intermediate Similarity	0.7081	NPC428
Intermediate Similarity	0.7077	NPC6152
Intermediate Similarity	0.7068	NPC27410
Intermediate Similarity	0.7068	NPC166014
Intermediate Similarity	0.7062	NPC160692
Intermediate Similarity	0.7056	NPC181905
Intermediate Similarity	0.7053	NPC476572
Intermediate Similarity	0.7048	NPC244606
Intermediate Similarity	0.7048	NPC156728
Intermediate Similarity	0.7047	NPC136508
Intermediate Similarity	0.7047	NPC78222
Intermediate Similarity	0.7047	NPC477563
Intermediate Similarity	0.7047	NPC13504
Intermediate Similarity	0.7047	NPC306843
Intermediate Similarity	0.7047	NPC96603
Intermediate Similarity	0.7047	NPC196447
Intermediate Similarity	0.7047	NPC253043
Intermediate Similarity	0.7047	NPC212794
Intermediate Similarity	0.7035	NPC474507
Intermediate Similarity	0.703	NPC477186
Intermediate Similarity	0.7027	NPC191376
Intermediate Similarity	0.7027	NPC51957
Intermediate Similarity	0.7027	NPC476144
Intermediate Similarity	0.7027	NPC16107
Intermediate Similarity	0.7027	NPC210437
Intermediate Similarity	0.7027	NPC106295
Intermediate Similarity	0.7027	NPC179825
Intermediate Similarity	0.7027	NPC321505
Intermediate Similarity	0.7027	NPC476151
Intermediate Similarity	0.7026	NPC241055
Intermediate Similarity	0.7019	NPC127178
Intermediate Similarity	0.7005	NPC4669
Intermediate Similarity	0.7	NPC57512
Intermediate Similarity	0.7	NPC155442
Intermediate Similarity	0.7	NPC280272
Intermediate Similarity	0.7	NPC312918
Intermediate Similarity	0.7	NPC476574
Intermediate Similarity	0.7	NPC477561
Remote Similarity	0.6995	NPC189470
Remote Similarity	0.699	NPC152212
Remote Similarity	0.6989	NPC7467
Remote Similarity	0.6989	NPC130941
Remote Similarity	0.6974	NPC145832
Remote Similarity	0.6974	NPC158376
Remote Similarity	0.6974	NPC12053
Remote Similarity	0.6974	NPC117188
Remote Similarity	0.6974	NPC205421
Remote Similarity	0.6974	NPC474931
Remote Similarity	0.6974	NPC81218
Remote Similarity	0.6974	NPC306555
Remote Similarity	0.6965	NPC116284
Remote Similarity	0.6959	NPC168409
Remote Similarity	0.6957	NPC294249
Remote Similarity	0.6954	NPC475215
Remote Similarity	0.6954	NPC108434
Remote Similarity	0.6952	NPC477565
Remote Similarity	0.6952	NPC92541
Remote Similarity	0.6952	NPC103379
Remote Similarity	0.6952	NPC219162
Remote Similarity	0.6947	NPC172765
Remote Similarity	0.6947	NPC127674
Remote Similarity	0.6947	NPC276588
Remote Similarity	0.6947	NPC54379
Remote Similarity	0.6947	NPC469817
Remote Similarity	0.6947	NPC5238
Remote Similarity	0.6947	NPC295691
Remote Similarity	0.6947	NPC193949
Remote Similarity	0.6947	NPC39701
Remote Similarity	0.6947	NPC278799
Remote Similarity	0.6947	NPC204828
Remote Similarity	0.6947	NPC207757
Remote Similarity	0.6947	NPC110416
Remote Similarity	0.6947	NPC189266
Remote Similarity	0.6947	NPC249797
Remote Similarity	0.6947	NPC184026
Remote Similarity	0.6947	NPC2413
Remote Similarity	0.6935	NPC173416
Remote Similarity	0.6935	NPC476577
Remote Similarity	0.6935	NPC148709
Remote Similarity	0.6931	NPC135772
Remote Similarity	0.6923	NPC17677
Remote Similarity	0.6911	NPC186063
Remote Similarity	0.6907	NPC233650
Remote Similarity	0.6901	NPC16249
Remote Similarity	0.69	NPC260118
Remote Similarity	0.6898	NPC475959
Remote Similarity	0.6895	NPC292003
Remote Similarity	0.6893	NPC160193
Remote Similarity	0.6891	NPC306902
Remote Similarity	0.6891	NPC477559
Remote Similarity	0.6891	NPC266753
Remote Similarity	0.6891	NPC232924
Remote Similarity	0.6891	NPC160298
Remote Similarity	0.6888	NPC298979
Remote Similarity	0.6888	NPC85482
Remote Similarity	0.6887	NPC473422
Remote Similarity	0.6884	NPC477558
Remote Similarity	0.6872	NPC16805
Remote Similarity	0.6872	NPC302527
Remote Similarity	0.6872	NPC134858
Remote Similarity	0.6872	NPC167546
Remote Similarity	0.6869	NPC239775
Remote Similarity	0.6866	NPC258695
Remote Similarity	0.6866	NPC470879
Remote Similarity	0.6866	NPC220961
Remote Similarity	0.6866	NPC192939
Remote Similarity	0.6866	NPC215747
Remote Similarity	0.6863	NPC57036
Remote Similarity	0.6856	NPC60186
Remote Similarity	0.6856	NPC247251
Remote Similarity	0.685	NPC265383
Remote Similarity	0.6845	NPC253883
Remote Similarity	0.6845	NPC144863
Remote Similarity	0.6845	NPC95075
Remote Similarity	0.6845	NPC90844
Remote Similarity	0.6842	NPC233029
Remote Similarity	0.6842	NPC26601
Remote Similarity	0.6842	NPC210148
Remote Similarity	0.6839	NPC111485
Remote Similarity	0.6837	NPC24264
Remote Similarity	0.6837	NPC476432
Remote Similarity	0.6833	NPC478007

Drug Structure

NPD6612 OpenBabel08211710072D 38 41 0 0 0 0 0 0 0 0999 V2000 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 1.7321 -2.0000 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 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 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 -4.3301 -1.5000 0.0000 C 0 0 0 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 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 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 2.5981 2.5000 0.0000 N 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 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 12 21 1 0 0 0 0 13 19 2 0 0 0 0 13 22 1 0 0 0 0 14 20 2 0 0 0 0 14 23 1 0 0 0 0 16 24 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 29 2 0 0 0 0 23 31 1 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 25 32 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 33 2 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 32 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002699
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	477.24
ALogP	1.3596
MLogP	3.33
XLogP	4.192
HDA	7
HBD	3
Rotatable Bonds	13
TPSA	110.48
RO5 Violation	0