NPASS drugs

Drug Information

Drug ID:	NPD1307
Drug Name:	Sar-407899
Molecular Formula:	C14H16N2O2.ClH
Canonical SMILES:	O=c1[nH]ccc2c1ccc(c2)OC1CCNCC1.Cl
Standard InCHI:	InChI=1S/C14H16N2O2.ClH/c17-14-13-2-1-12(9-10(13)3-8-16-14)18-11-4-6-15-7-5-11;/h1-3,8-9,11,15H,4-7H2,(H,16,17);1H
Standard InCHIKey:	KMNVOGVCCZNVNU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1307

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	222
0.1-0.2	1146
0.2-0.3	4689
0.3-0.4	7861
0.4-0.5	3458
0.5-0.6	11451
0.6-0.7	2014
0.7-0.8	49
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	0.7963	NPC119669
Intermediate Similarity	0.7677	NPC266425
Intermediate Similarity	0.7633	NPC135006
Intermediate Similarity	0.755	NPC217277
Intermediate Similarity	0.7444	NPC116007
Intermediate Similarity	0.7416	NPC121400
Intermediate Similarity	0.7384	NPC153631
Intermediate Similarity	0.7353	NPC133817
Intermediate Similarity	0.7353	NPC57512
Intermediate Similarity	0.7353	NPC476443
Intermediate Similarity	0.7348	NPC83511
Intermediate Similarity	0.7345	NPC4669
Intermediate Similarity	0.7342	NPC160692
Intermediate Similarity	0.7341	NPC476569
Intermediate Similarity	0.7337	NPC470708
Intermediate Similarity	0.7278	NPC476580
Intermediate Similarity	0.7267	NPC253429
Intermediate Similarity	0.7263	NPC222524
Intermediate Similarity	0.7222	NPC160747
Intermediate Similarity	0.7202	NPC470088
Intermediate Similarity	0.715	NPC477161
Intermediate Similarity	0.7143	NPC100863
Intermediate Similarity	0.7119	NPC284842
Intermediate Similarity	0.7104	NPC235194
Intermediate Similarity	0.7104	NPC473007
Intermediate Similarity	0.7098	NPC268077
Intermediate Similarity	0.7095	NPC303581
Intermediate Similarity	0.7095	NPC67978
Intermediate Similarity	0.7086	NPC299582
Intermediate Similarity	0.7076	NPC58661
Intermediate Similarity	0.7072	NPC35680
Intermediate Similarity	0.7066	NPC469978
Intermediate Similarity	0.7055	NPC238412
Intermediate Similarity	0.7053	NPC71124
Intermediate Similarity	0.7047	NPC207971
Intermediate Similarity	0.7044	NPC160193
Intermediate Similarity	0.7037	NPC477258
Intermediate Similarity	0.7024	NPC290404
Intermediate Similarity	0.7021	NPC254957
Intermediate Similarity	0.7017	NPC308267
Intermediate Similarity	0.7016	NPC5374
Intermediate Similarity	0.7006	NPC80928
Intermediate Similarity	0.7006	NPC39103
Intermediate Similarity	0.7006	NPC231198
Intermediate Similarity	0.7006	NPC306669
Intermediate Similarity	0.7006	NPC2770
Intermediate Similarity	0.7	NPC227683
Intermediate Similarity	0.7	NPC207824
Intermediate Similarity	0.7	NPC60538
Remote Similarity	0.6995	NPC99723
Remote Similarity	0.6989	NPC477259
Remote Similarity	0.6989	NPC169387
Remote Similarity	0.6984	NPC230313
Remote Similarity	0.6983	NPC73280
Remote Similarity	0.6983	NPC86469
Remote Similarity	0.6964	NPC130926
Remote Similarity	0.6952	NPC283207
Remote Similarity	0.6952	NPC208890
Remote Similarity	0.6952	NPC473008
Remote Similarity	0.6949	NPC475393
Remote Similarity	0.6941	NPC470019
Remote Similarity	0.6936	NPC2295
Remote Similarity	0.6936	NPC477564
Remote Similarity	0.6936	NPC471649
Remote Similarity	0.6919	NPC76213
Remote Similarity	0.6919	NPC476579
Remote Similarity	0.6919	NPC277669
Remote Similarity	0.6919	NPC102760
Remote Similarity	0.6914	NPC132308
Remote Similarity	0.6906	NPC472894
Remote Similarity	0.6905	NPC294249
Remote Similarity	0.6902	NPC27887
Remote Similarity	0.6898	NPC471650
Remote Similarity	0.6895	NPC469816
Remote Similarity	0.6895	NPC469815
Remote Similarity	0.689	NPC307682
Remote Similarity	0.6872	NPC206941
Remote Similarity	0.6867	NPC314682
Remote Similarity	0.6864	NPC189908
Remote Similarity	0.6862	NPC166979
Remote Similarity	0.6859	NPC125924
Remote Similarity	0.6848	NPC327005
Remote Similarity	0.6848	NPC225745
Remote Similarity	0.6848	NPC471316
Remote Similarity	0.6842	NPC214239
Remote Similarity	0.6836	NPC158900
Remote Similarity	0.6832	NPC38964
Remote Similarity	0.6829	NPC311339
Remote Similarity	0.6829	NPC196708
Remote Similarity	0.6826	NPC328750
Remote Similarity	0.6826	NPC474915
Remote Similarity	0.6826	NPC213206
Remote Similarity	0.6826	NPC188163
Remote Similarity	0.6818	NPC93653
Remote Similarity	0.6818	NPC79328
Remote Similarity	0.6816	NPC471651
Remote Similarity	0.6815	NPC298486
Remote Similarity	0.6813	NPC129578
Remote Similarity	0.6809	NPC162694
Remote Similarity	0.6806	NPC243626
Remote Similarity	0.68	NPC80129
Remote Similarity	0.68	NPC187022
Remote Similarity	0.68	NPC93593
Remote Similarity	0.6798	NPC313327
Remote Similarity	0.6793	NPC283810
Remote Similarity	0.6788	NPC99078
Remote Similarity	0.6786	NPC138438
Remote Similarity	0.6786	NPC908
Remote Similarity	0.6786	NPC41216
Remote Similarity	0.678	NPC7393
Remote Similarity	0.6776	NPC252004
Remote Similarity	0.6772	NPC141440
Remote Similarity	0.6772	NPC328267
Remote Similarity	0.677	NPC283079
Remote Similarity	0.6768	NPC167096
Remote Similarity	0.6765	NPC17760
Remote Similarity	0.6765	NPC9373
Remote Similarity	0.6765	NPC82056
Remote Similarity	0.6763	NPC274026
Remote Similarity	0.6761	NPC126519
Remote Similarity	0.6761	NPC203784
Remote Similarity	0.6761	NPC170503
Remote Similarity	0.676	NPC124433
Remote Similarity	0.676	NPC293871
Remote Similarity	0.6757	NPC309692
Remote Similarity	0.6757	NPC472163
Remote Similarity	0.6757	NPC197335
Remote Similarity	0.6755	NPC214629
Remote Similarity	0.6753	NPC241263
Remote Similarity	0.6753	NPC267414
Remote Similarity	0.675	NPC177925
Remote Similarity	0.675	NPC218323
Remote Similarity	0.6748	NPC279596
Remote Similarity	0.6747	NPC220923
Remote Similarity	0.6747	NPC252107
Remote Similarity	0.6744	NPC161544
Remote Similarity	0.6742	NPC26353
Remote Similarity	0.6737	NPC1820
Remote Similarity	0.6736	NPC24228
Remote Similarity	0.6727	NPC277042
Remote Similarity	0.6727	NPC255817
Remote Similarity	0.6727	NPC136330
Remote Similarity	0.6727	NPC251454
Remote Similarity	0.6727	NPC73883
Remote Similarity	0.6727	NPC196609
Remote Similarity	0.6727	NPC180647
Remote Similarity	0.6727	NPC205178
Remote Similarity	0.6727	NPC230698
Remote Similarity	0.6726	NPC470925
Remote Similarity	0.6722	NPC35345
Remote Similarity	0.6721	NPC108434
Remote Similarity	0.6721	NPC475215
Remote Similarity	0.672	NPC329790
Remote Similarity	0.672	NPC314659
Remote Similarity	0.6718	NPC476661
Remote Similarity	0.6717	NPC126211
Remote Similarity	0.6708	NPC172403
Remote Similarity	0.6707	NPC231572
Remote Similarity	0.6707	NPC169766
Remote Similarity	0.6703	NPC5167
Remote Similarity	0.6702	NPC87391
Remote Similarity	0.6702	NPC473004
Remote Similarity	0.6688	NPC316062
Remote Similarity	0.6687	NPC470858
Remote Similarity	0.6687	NPC7018
Remote Similarity	0.6687	NPC106606
Remote Similarity	0.6687	NPC131204
Remote Similarity	0.6687	NPC301050
Remote Similarity	0.6687	NPC473626
Remote Similarity	0.6686	NPC106295
Remote Similarity	0.6686	NPC148898
Remote Similarity	0.6686	NPC308197
Remote Similarity	0.6686	NPC133011
Remote Similarity	0.6686	NPC82285
Remote Similarity	0.6686	NPC51957
Remote Similarity	0.6686	NPC476144
Remote Similarity	0.6686	NPC16107
Remote Similarity	0.6686	NPC476151
Remote Similarity	0.6686	NPC210437
Remote Similarity	0.6685	NPC118804
Remote Similarity	0.6685	NPC195392
Remote Similarity	0.6684	NPC476662
Remote Similarity	0.6683	NPC157958
Remote Similarity	0.6683	NPC257266
Remote Similarity	0.6683	NPC222561
Remote Similarity	0.6667	NPC471646
Remote Similarity	0.6667	NPC29647
Remote Similarity	0.6667	NPC11799
Remote Similarity	0.6667	NPC471647
Remote Similarity	0.6667	NPC25084
Remote Similarity	0.6667	NPC471825
Remote Similarity	0.6667	NPC223125
Remote Similarity	0.6667	NPC141252
Remote Similarity	0.6667	NPC185838
Remote Similarity	0.6667	NPC28368
Remote Similarity	0.6667	NPC247639
Remote Similarity	0.665	NPC257728
Remote Similarity	0.6649	NPC22476
Remote Similarity	0.6647	NPC208170
Remote Similarity	0.6647	NPC128019

Drug Structure

NPD1307 OpenBabel08211700192D 21 22 0 0 0 0 0 0 0 0999 V2000 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -1.4654 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 8 2 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 18 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	244.12
ALogP	-1.8657
MLogP	2.56
XLogP	1.619
HDA	3
HBD	2
Rotatable Bonds	2
TPSA	50.36
RO5 Violation	0