NPASS drugs

Drug Information

Drug ID:	NPD6137
Drug Name:
Molecular Formula:	C25H19N3O2S
Canonical SMILES:	O=C(c1ccccc1)c1cccc(c1)N=C(c1ccn2c1CS[C@@H]2c1cccnc1)O
Standard InCHI:	InChI=1S/C25H19N3O2S/c29-23(17-6-2-1-3-7-17)18-8-4-10-20(14-18)27-24(30)21-11-13-28-22(21)16-31-25(28)19-9-5-12-26-15-19/h1-15,25H,16H2,(H,27,30)/t25-/m1/s1
Standard InCHIKey:	PQQFNXGONTVQLM-RUZDIDTESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6137

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	307
0.1-0.2	2451
0.2-0.3	9931
0.3-0.4	11541
0.4-0.5	3784
0.5-0.6	1529
0.6-0.7	1274
0.7-0.8	73
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	0.7908	NPC474916
Intermediate Similarity	0.768	NPC255909
Intermediate Similarity	0.7376	NPC131887
Intermediate Similarity	0.733	NPC472259
Intermediate Similarity	0.7327	NPC227582
Intermediate Similarity	0.7323	NPC103119
Intermediate Similarity	0.732	NPC73994
Intermediate Similarity	0.7317	NPC328318
Intermediate Similarity	0.7317	NPC328596
Intermediate Similarity	0.7317	NPC57398
Intermediate Similarity	0.7315	NPC229893
Intermediate Similarity	0.7306	NPC157583
Intermediate Similarity	0.7296	NPC207851
Intermediate Similarity	0.7277	NPC472285
Intermediate Similarity	0.7273	NPC278434
Intermediate Similarity	0.7264	NPC304203
Intermediate Similarity	0.7264	NPC326422
Intermediate Similarity	0.7259	NPC295158
Intermediate Similarity	0.7256	NPC276657
Intermediate Similarity	0.725	NPC476460
Intermediate Similarity	0.7246	NPC88115
Intermediate Similarity	0.7245	NPC243058
Intermediate Similarity	0.7241	NPC473814
Intermediate Similarity	0.7241	NPC78767
Intermediate Similarity	0.7233	NPC106757
Intermediate Similarity	0.7228	NPC93390
Intermediate Similarity	0.722	NPC252338
Intermediate Similarity	0.7216	NPC237188
Intermediate Similarity	0.7216	NPC284775
Intermediate Similarity	0.7212	NPC317373
Intermediate Similarity	0.7211	NPC41717
Intermediate Similarity	0.7208	NPC203635
Intermediate Similarity	0.7196	NPC27041
Intermediate Similarity	0.719	NPC61038
Intermediate Similarity	0.7183	NPC237740
Intermediate Similarity	0.7171	NPC81535
Intermediate Similarity	0.7163	NPC327592
Intermediate Similarity	0.7162	NPC207686
Intermediate Similarity	0.7143	NPC24864
Intermediate Similarity	0.7143	NPC61011
Intermediate Similarity	0.7136	NPC90415
Intermediate Similarity	0.7135	NPC91895
Intermediate Similarity	0.7129	NPC175602
Intermediate Similarity	0.7128	NPC219848
Intermediate Similarity	0.7128	NPC83774
Intermediate Similarity	0.7123	NPC82370
Intermediate Similarity	0.7123	NPC476818
Intermediate Similarity	0.7092	NPC256268
Intermediate Similarity	0.7085	NPC282103
Intermediate Similarity	0.7083	NPC264285
Intermediate Similarity	0.7073	NPC74153
Intermediate Similarity	0.7056	NPC207866
Intermediate Similarity	0.7053	NPC121327
Intermediate Similarity	0.7043	NPC470679
Intermediate Similarity	0.7043	NPC217021
Intermediate Similarity	0.7041	NPC64436
Intermediate Similarity	0.7039	NPC114310
Intermediate Similarity	0.7039	NPC67288
Intermediate Similarity	0.7037	NPC92796
Intermediate Similarity	0.7037	NPC135141
Intermediate Similarity	0.7035	NPC46895
Intermediate Similarity	0.7033	NPC317701
Intermediate Similarity	0.7033	NPC138562
Intermediate Similarity	0.7032	NPC16352
Intermediate Similarity	0.7026	NPC469529
Intermediate Similarity	0.7016	NPC265100
Intermediate Similarity	0.7015	NPC477415
Intermediate Similarity	0.7015	NPC23476
Intermediate Similarity	0.7015	NPC474259
Intermediate Similarity	0.701	NPC473821
Intermediate Similarity	0.7009	NPC110182
Intermediate Similarity	0.7005	NPC474767
Intermediate Similarity	0.7005	NPC74413
Remote Similarity	0.6995	NPC70949
Remote Similarity	0.699	NPC90229
Remote Similarity	0.6989	NPC473878
Remote Similarity	0.6986	NPC476073
Remote Similarity	0.6986	NPC143977
Remote Similarity	0.6977	NPC317752
Remote Similarity	0.697	NPC471997
Remote Similarity	0.697	NPC271792
Remote Similarity	0.6957	NPC212213
Remote Similarity	0.6955	NPC253987
Remote Similarity	0.6952	NPC472260
Remote Similarity	0.6952	NPC200836
Remote Similarity	0.6947	NPC80681
Remote Similarity	0.6946	NPC83111
Remote Similarity	0.6946	NPC154339
Remote Similarity	0.6943	NPC56233
Remote Similarity	0.6943	NPC114637
Remote Similarity	0.6941	NPC14686
Remote Similarity	0.693	NPC318299
Remote Similarity	0.6927	NPC478182
Remote Similarity	0.6919	NPC248462
Remote Similarity	0.6919	NPC469563
Remote Similarity	0.6916	NPC469562
Remote Similarity	0.6916	NPC220594
Remote Similarity	0.6915	NPC99939
Remote Similarity	0.6915	NPC308931
Remote Similarity	0.6912	NPC138370
Remote Similarity	0.6908	NPC167710
Remote Similarity	0.6905	NPC260900
Remote Similarity	0.6905	NPC211813
Remote Similarity	0.6901	NPC143075
Remote Similarity	0.69	NPC470205
Remote Similarity	0.6897	NPC178858
Remote Similarity	0.6897	NPC321708
Remote Similarity	0.6895	NPC269270
Remote Similarity	0.6892	NPC19170
Remote Similarity	0.6891	NPC471178
Remote Similarity	0.6881	NPC469359
Remote Similarity	0.6878	NPC216550
Remote Similarity	0.6875	NPC102008
Remote Similarity	0.6875	NPC59779
Remote Similarity	0.6875	NPC124542
Remote Similarity	0.6875	NPC471177
Remote Similarity	0.6875	NPC242116
Remote Similarity	0.6872	NPC98715
Remote Similarity	0.6872	NPC143325
Remote Similarity	0.6872	NPC53144
Remote Similarity	0.6866	NPC477003
Remote Similarity	0.6863	NPC268966
Remote Similarity	0.686	NPC128244
Remote Similarity	0.6859	NPC293487
Remote Similarity	0.6857	NPC98864
Remote Similarity	0.6857	NPC471944
Remote Similarity	0.6853	NPC469938
Remote Similarity	0.6853	NPC139763
Remote Similarity	0.685	NPC191415
Remote Similarity	0.6849	NPC473310
Remote Similarity	0.6845	NPC267343
Remote Similarity	0.6844	NPC116622
Remote Similarity	0.6837	NPC309845
Remote Similarity	0.6828	NPC63279
Remote Similarity	0.6823	NPC131718
Remote Similarity	0.6818	NPC150048
Remote Similarity	0.6818	NPC203754
Remote Similarity	0.6816	NPC159125
Remote Similarity	0.6812	NPC195239
Remote Similarity	0.6812	NPC157828
Remote Similarity	0.6812	NPC202812
Remote Similarity	0.6812	NPC294693
Remote Similarity	0.6804	NPC469727
Remote Similarity	0.68	NPC297862
Remote Similarity	0.6798	NPC475635
Remote Similarity	0.6798	NPC118084
Remote Similarity	0.6798	NPC297642
Remote Similarity	0.6796	NPC47190
Remote Similarity	0.6794	NPC239954
Remote Similarity	0.6794	NPC248782
Remote Similarity	0.6784	NPC477516
Remote Similarity	0.6784	NPC200553
Remote Similarity	0.6784	NPC279189
Remote Similarity	0.6783	NPC101350
Remote Similarity	0.6779	NPC11445
Remote Similarity	0.6776	NPC193238
Remote Similarity	0.6776	NPC46225
Remote Similarity	0.6776	NPC225821
Remote Similarity	0.6774	NPC167400
Remote Similarity	0.6772	NPC70406
Remote Similarity	0.6769	NPC98187
Remote Similarity	0.6769	NPC478183
Remote Similarity	0.6769	NPC477549
Remote Similarity	0.6766	NPC91868
Remote Similarity	0.6766	NPC63971
Remote Similarity	0.6763	NPC477414
Remote Similarity	0.6763	NPC221726
Remote Similarity	0.6763	NPC198673
Remote Similarity	0.6763	NPC225622
Remote Similarity	0.6762	NPC123395
Remote Similarity	0.6761	NPC314648
Remote Similarity	0.676	NPC256893
Remote Similarity	0.6759	NPC470020
Remote Similarity	0.6758	NPC36405
Remote Similarity	0.6758	NPC322064
Remote Similarity	0.6758	NPC65408
Remote Similarity	0.6756	NPC476491
Remote Similarity	0.6753	NPC478184
Remote Similarity	0.6751	NPC273532
Remote Similarity	0.6749	NPC15102
Remote Similarity	0.6748	NPC114974
Remote Similarity	0.6744	NPC469578
Remote Similarity	0.6744	NPC127677
Remote Similarity	0.6744	NPC258062
Remote Similarity	0.6739	NPC235685
Remote Similarity	0.6738	NPC302159
Remote Similarity	0.6736	NPC470680
Remote Similarity	0.6736	NPC100104
Remote Similarity	0.6736	NPC322644
Remote Similarity	0.6734	NPC471743
Remote Similarity	0.6732	NPC183805
Remote Similarity	0.673	NPC470279
Remote Similarity	0.6726	NPC216612
Remote Similarity	0.6725	NPC174489
Remote Similarity	0.6719	NPC129721
Remote Similarity	0.6717	NPC313791
Remote Similarity	0.6717	NPC477976
Remote Similarity	0.6716	NPC62749
Remote Similarity	0.6716	NPC477042
Remote Similarity	0.6716	NPC15840

Drug Structure

NPD6137 OpenBabel08211709092D 32 36 0 0 1 0 0 0 0 0999 V2000 7.5878 -4.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 -3.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4539 -3.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8558 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 -2.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4539 -2.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 0.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9898 0.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 -2.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8558 -1.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 -2.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9898 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -1.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 -1.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7026 -1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1237 -1.0649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4539 -0.5649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 0.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1237 0.9351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 26 2 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 22 1 0 0 0 0 16 31 1 0 0 0 0 17 23 1 0 0 0 0 18 23 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 24 27 2 3 0 0 0 24 30 1 0 0 0 0 25 19 1 1 0 0 0 25 28 1 0 0 0 0 25 31 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002313
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	425.12
ALogP	0.4022
MLogP	3.55
XLogP	6.648
HDA	5
HBD	1
Rotatable Bonds	6
TPSA	92.78
RO5 Violation	1