NPASS drugs

Drug Information

Drug ID:	NPD2334
Drug Name:	Ro-31-6930
Molecular Formula:	C17H14N2O2
Canonical SMILES:	N#Cc1ccc2c(c1)C(=CC(O2)(C)C)c1ccccn1=O
Standard InCHI:	InChI=1S/C17H14N2O2/c1-17(2)10-14(15-5-3-4-8-19(15)20)13-9-12(11-18)6-7-16(13)21-17/h3-10H,1-2H3
Standard InCHIKey:	PQVILGHAVGQHRP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2334

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	460
0.1-0.2	3100
0.2-0.3	9598
0.3-0.4	3564
0.4-0.5	10604
0.5-0.6	2634
0.6-0.7	791
0.7-0.8	138
0.8-0.85	1
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	0.8011	NPC177404
Intermediate Similarity	0.7842	NPC195268
Intermediate Similarity	0.7842	NPC133140
Intermediate Similarity	0.7817	NPC470164
Intermediate Similarity	0.7817	NPC323345
Intermediate Similarity	0.7802	NPC111624
Intermediate Similarity	0.7692	NPC476518
Intermediate Similarity	0.765	NPC14651
Intermediate Similarity	0.765	NPC121658
Intermediate Similarity	0.7647	NPC470474
Intermediate Similarity	0.7629	NPC13880
Intermediate Similarity	0.759	NPC267928
Intermediate Similarity	0.759	NPC224928
Intermediate Similarity	0.7588	NPC16452
Intermediate Similarity	0.7588	NPC36229
Intermediate Similarity	0.7588	NPC476581
Intermediate Similarity	0.7574	NPC290689
Intermediate Similarity	0.7563	NPC477019
Intermediate Similarity	0.7561	NPC170114
Intermediate Similarity	0.7542	NPC26850
Intermediate Similarity	0.7527	NPC471178
Intermediate Similarity	0.7514	NPC471177
Intermediate Similarity	0.7514	NPC59779
Intermediate Similarity	0.7514	NPC124542
Intermediate Similarity	0.7513	NPC476578
Intermediate Similarity	0.7513	NPC476582
Intermediate Similarity	0.7513	NPC4071
Intermediate Similarity	0.7513	NPC287437
Intermediate Similarity	0.7512	NPC470549
Intermediate Similarity	0.75	NPC222592
Intermediate Similarity	0.75	NPC251160
Intermediate Similarity	0.75	NPC168486
Intermediate Similarity	0.7488	NPC11464
Intermediate Similarity	0.7476	NPC274982
Intermediate Similarity	0.7472	NPC26872
Intermediate Similarity	0.7437	NPC31930
Intermediate Similarity	0.7433	NPC288943
Intermediate Similarity	0.7413	NPC285558
Intermediate Similarity	0.7404	NPC473822
Intermediate Similarity	0.7387	NPC234197
Intermediate Similarity	0.738	NPC312872
Intermediate Similarity	0.7368	NPC266551
Intermediate Similarity	0.7353	NPC174672
Intermediate Similarity	0.7347	NPC289786
Intermediate Similarity	0.733	NPC202768
Intermediate Similarity	0.733	NPC112206
Intermediate Similarity	0.733	NPC202605
Intermediate Similarity	0.733	NPC296482
Intermediate Similarity	0.733	NPC53069
Intermediate Similarity	0.7327	NPC118832
Intermediate Similarity	0.7327	NPC47059
Intermediate Similarity	0.7327	NPC329708
Intermediate Similarity	0.7327	NPC165349
Intermediate Similarity	0.7327	NPC264166
Intermediate Similarity	0.7327	NPC274291
Intermediate Similarity	0.732	NPC224327
Intermediate Similarity	0.732	NPC296527
Intermediate Similarity	0.7317	NPC470020
Intermediate Similarity	0.7286	NPC72211
Intermediate Similarity	0.7282	NPC76748
Intermediate Similarity	0.7273	NPC70259
Intermediate Similarity	0.7273	NPC473053
Intermediate Similarity	0.7268	NPC66083
Intermediate Similarity	0.7268	NPC174758
Intermediate Similarity	0.7264	NPC232727
Intermediate Similarity	0.7263	NPC472168
Intermediate Similarity	0.7259	NPC307963
Intermediate Similarity	0.7255	NPC313189
Intermediate Similarity	0.7254	NPC20249
Intermediate Similarity	0.7251	NPC174049
Intermediate Similarity	0.7246	NPC171409
Intermediate Similarity	0.7246	NPC96405
Intermediate Similarity	0.7245	NPC92111
Intermediate Similarity	0.7222	NPC469792
Intermediate Similarity	0.7222	NPC43787
Intermediate Similarity	0.7222	NPC205934
Intermediate Similarity	0.722	NPC82548
Intermediate Similarity	0.722	NPC287208
Intermediate Similarity	0.7216	NPC61350
Intermediate Similarity	0.7214	NPC176538
Intermediate Similarity	0.7214	NPC19872
Intermediate Similarity	0.7211	NPC283152
Intermediate Similarity	0.7198	NPC208284
Intermediate Similarity	0.7192	NPC162484
Intermediate Similarity	0.7188	NPC219963
Intermediate Similarity	0.7188	NPC161887
Intermediate Similarity	0.7183	NPC122463
Intermediate Similarity	0.7183	NPC210434
Intermediate Similarity	0.7179	NPC74382
Intermediate Similarity	0.7179	NPC206251
Intermediate Similarity	0.7177	NPC235076
Intermediate Similarity	0.7171	NPC135549
Intermediate Similarity	0.715	NPC188420
Intermediate Similarity	0.715	NPC167860
Intermediate Similarity	0.715	NPC123976
Intermediate Similarity	0.7143	NPC475112
Intermediate Similarity	0.7143	NPC475085
Intermediate Similarity	0.7143	NPC291535
Intermediate Similarity	0.7129	NPC11017
Intermediate Similarity	0.7129	NPC315957
Intermediate Similarity	0.7129	NPC236668
Intermediate Similarity	0.7129	NPC162530
Intermediate Similarity	0.7121	NPC114335
Intermediate Similarity	0.7121	NPC280964
Intermediate Similarity	0.7121	NPC141915
Intermediate Similarity	0.711	NPC201508
Intermediate Similarity	0.71	NPC251090
Intermediate Similarity	0.7098	NPC206201
Intermediate Similarity	0.7097	NPC473057
Intermediate Similarity	0.7097	NPC118511
Intermediate Similarity	0.7095	NPC146976
Intermediate Similarity	0.7075	NPC100079
Intermediate Similarity	0.7075	NPC23614
Intermediate Similarity	0.7071	NPC469390
Intermediate Similarity	0.7059	NPC470017
Intermediate Similarity	0.7053	NPC470931
Intermediate Similarity	0.7048	NPC271215
Intermediate Similarity	0.7048	NPC149471
Intermediate Similarity	0.7048	NPC476287
Intermediate Similarity	0.7045	NPC96584
Intermediate Similarity	0.7045	NPC255800
Intermediate Similarity	0.7044	NPC121772
Intermediate Similarity	0.7043	NPC48192
Intermediate Similarity	0.7042	NPC193267
Intermediate Similarity	0.7042	NPC213530
Intermediate Similarity	0.7042	NPC46451
Intermediate Similarity	0.7041	NPC204385
Intermediate Similarity	0.7028	NPC473513
Intermediate Similarity	0.7027	NPC470022
Intermediate Similarity	0.7026	NPC84478
Intermediate Similarity	0.7024	NPC475774
Intermediate Similarity	0.7024	NPC469440
Intermediate Similarity	0.7024	NPC476138
Intermediate Similarity	0.7024	NPC245816
Intermediate Similarity	0.7019	NPC201697
Intermediate Similarity	0.701	NPC476044
Intermediate Similarity	0.701	NPC267423
Intermediate Similarity	0.7009	NPC477533
Intermediate Similarity	0.7005	NPC193238
Remote Similarity	0.6995	NPC173080
Remote Similarity	0.6989	NPC25899
Remote Similarity	0.6986	NPC24019
Remote Similarity	0.6984	NPC44161
Remote Similarity	0.6977	NPC310118
Remote Similarity	0.6974	NPC176127
Remote Similarity	0.6967	NPC266931
Remote Similarity	0.6961	NPC329747
Remote Similarity	0.6957	NPC476106
Remote Similarity	0.695	NPC324149
Remote Similarity	0.6947	NPC473764
Remote Similarity	0.6947	NPC314940
Remote Similarity	0.6944	NPC118121
Remote Similarity	0.6939	NPC62069
Remote Similarity	0.6927	NPC470018
Remote Similarity	0.6919	NPC48353
Remote Similarity	0.6916	NPC204446
Remote Similarity	0.6915	NPC329541
Remote Similarity	0.6912	NPC322482
Remote Similarity	0.6909	NPC278525
Remote Similarity	0.6905	NPC85273
Remote Similarity	0.6895	NPC74575
Remote Similarity	0.6893	NPC295898
Remote Similarity	0.6892	NPC22481
Remote Similarity	0.6884	NPC17565
Remote Similarity	0.6881	NPC131017
Remote Similarity	0.6878	NPC329793
Remote Similarity	0.6875	NPC472111
Remote Similarity	0.6866	NPC99666
Remote Similarity	0.6866	NPC216612
Remote Similarity	0.6857	NPC185782
Remote Similarity	0.6857	NPC469589
Remote Similarity	0.6853	NPC284559
Remote Similarity	0.685	NPC134079
Remote Similarity	0.685	NPC3715
Remote Similarity	0.6847	NPC233334
Remote Similarity	0.6842	NPC108469
Remote Similarity	0.684	NPC264176
Remote Similarity	0.684	NPC26679
Remote Similarity	0.6834	NPC46580
Remote Similarity	0.6832	NPC198673
Remote Similarity	0.6832	NPC226202
Remote Similarity	0.6832	NPC79293
Remote Similarity	0.6832	NPC279401
Remote Similarity	0.683	NPC108342
Remote Similarity	0.6827	NPC470930
Remote Similarity	0.6825	NPC97367
Remote Similarity	0.6823	NPC252590
Remote Similarity	0.682	NPC60621
Remote Similarity	0.6818	NPC110151
Remote Similarity	0.6818	NPC314002
Remote Similarity	0.6816	NPC180504
Remote Similarity	0.6814	NPC243834
Remote Similarity	0.6814	NPC70956
Remote Similarity	0.681	NPC476465
Remote Similarity	0.681	NPC475910
Remote Similarity	0.6802	NPC475253
Remote Similarity	0.68	NPC189903
Remote Similarity	0.68	NPC182907
Remote Similarity	0.6796	NPC471323
Remote Similarity	0.6786	NPC90875

Drug Structure

NPD2334 OpenBabel08211702172D 21 23 0 0 0 0 0 0 0 0999 V2000 0.1589 1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 0.8827 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 4.3301 -2.5000 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 -0.8660 -2.5000 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 0.0000 -4.0000 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 0.8660 -1.5000 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 2.5981 -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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0000 0.0000 N 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 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 15 2 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 8 19 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 3 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 19 20 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010781
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	278.11
ALogP	0.7236
MLogP	2.89
XLogP	2.986
HDA	1
HBD	0
Rotatable Bonds	3
TPSA	58.48
RO5 Violation	0