NPASS drugs

Drug Information

Drug ID:	NPD7522
Drug Name:	R-944
Molecular Formula:	C30H49N3O3
Canonical SMILES:	O[C@@H]([C@H](C(=NCC(C)(C)C)O)Cc1ccccc1)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=NC(C)(C)C)O
Standard InCHI:	InChI=1S/C30H49N3O3/c1-29(2,3)20-31-27(35)24(16-21-12-8-7-9-13-21)26(34)19-33-18-23-15-11-10-14-22(23)17-25(33)28(36)32-30(4,5)6/h7-9,12-13,22-26,34H,10-11,14-20H2,1-6H3,(H,31,35)(H,32,36)/t22-,23+,24+,25-,26+/m0/s1
Standard InCHIKey:	GBNMLVPVLYRTQR-FMTGGWRCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7522

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	86
0.1-0.2	576
0.2-0.3	1415
0.3-0.4	7989
0.4-0.5	16034
0.5-0.6	4123
0.6-0.7	579
0.7-0.8	88
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	0.7982	NPC224610
Intermediate Similarity	0.7982	NPC88267
Intermediate Similarity	0.7982	NPC113326
Intermediate Similarity	0.7982	NPC194390
Intermediate Similarity	0.7797	NPC65855
Intermediate Similarity	0.7797	NPC292758
Intermediate Similarity	0.7752	NPC40488
Intermediate Similarity	0.7698	NPC252878
Intermediate Similarity	0.7679	NPC25565
Intermediate Similarity	0.7638	NPC46427
Intermediate Similarity	0.7611	NPC475439
Intermediate Similarity	0.7611	NPC473501
Intermediate Similarity	0.7611	NPC311242
Intermediate Similarity	0.7594	NPC132847
Intermediate Similarity	0.7589	NPC58674
Intermediate Similarity	0.7589	NPC303045
Intermediate Similarity	0.7589	NPC161972
Intermediate Similarity	0.754	NPC476990
Intermediate Similarity	0.75	NPC470544
Intermediate Similarity	0.748	NPC202521
Intermediate Similarity	0.744	NPC470545
Intermediate Similarity	0.7419	NPC188010
Intermediate Similarity	0.7405	NPC319766
Intermediate Similarity	0.7402	NPC45777
Intermediate Similarity	0.7402	NPC478016
Intermediate Similarity	0.7402	NPC478015
Intermediate Similarity	0.7402	NPC478014
Intermediate Similarity	0.7402	NPC477061
Intermediate Similarity	0.7381	NPC470546
Intermediate Similarity	0.7372	NPC239762
Intermediate Similarity	0.7372	NPC163392
Intermediate Similarity	0.7364	NPC472415
Intermediate Similarity	0.7364	NPC6975
Intermediate Similarity	0.7353	NPC478140
Intermediate Similarity	0.7339	NPC33742
Intermediate Similarity	0.7321	NPC226438
Intermediate Similarity	0.7308	NPC307020
Intermediate Similarity	0.7265	NPC228400
Intermediate Similarity	0.7265	NPC214200
Intermediate Similarity	0.7258	NPC35850
Intermediate Similarity	0.7258	NPC276949
Intermediate Similarity	0.7252	NPC472414
Intermediate Similarity	0.7244	NPC310467
Intermediate Similarity	0.7239	NPC183722
Intermediate Similarity	0.7232	NPC172128
Intermediate Similarity	0.7218	NPC295478
Intermediate Similarity	0.7209	NPC71684
Intermediate Similarity	0.7197	NPC278097
Intermediate Similarity	0.7194	NPC243162
Intermediate Similarity	0.7185	NPC246079
Intermediate Similarity	0.7185	NPC42423
Intermediate Similarity	0.7167	NPC211551
Intermediate Similarity	0.7165	NPC169328
Intermediate Similarity	0.7154	NPC169485
Intermediate Similarity	0.7154	NPC291027
Intermediate Similarity	0.7154	NPC213126
Intermediate Similarity	0.7154	NPC317474
Intermediate Similarity	0.7154	NPC109151
Intermediate Similarity	0.7154	NPC84281
Intermediate Similarity	0.7143	NPC161069
Intermediate Similarity	0.7132	NPC3202
Intermediate Similarity	0.7121	NPC47667
Intermediate Similarity	0.7119	NPC469457
Intermediate Similarity	0.7109	NPC314992
Intermediate Similarity	0.7099	NPC35996
Intermediate Similarity	0.709	NPC469666
Intermediate Similarity	0.709	NPC116057
Intermediate Similarity	0.709	NPC71271
Intermediate Similarity	0.709	NPC472413
Intermediate Similarity	0.7087	NPC2265
Intermediate Similarity	0.708	NPC141139
Intermediate Similarity	0.708	NPC121872
Intermediate Similarity	0.708	NPC78041
Intermediate Similarity	0.708	NPC159178
Intermediate Similarity	0.708	NPC316108
Intermediate Similarity	0.708	NPC90693
Intermediate Similarity	0.708	NPC74936
Intermediate Similarity	0.708	NPC471307
Intermediate Similarity	0.708	NPC209764
Intermediate Similarity	0.708	NPC64897
Intermediate Similarity	0.7063	NPC44649
Intermediate Similarity	0.7042	NPC473922
Intermediate Similarity	0.7037	NPC69496
Intermediate Similarity	0.7018	NPC245259
Intermediate Similarity	0.7014	NPC472100
Intermediate Similarity	0.7007	NPC287401
Intermediate Similarity	0.7007	NPC313663
Intermediate Similarity	0.7	NPC476259
Remote Similarity	0.6991	NPC470877
Remote Similarity	0.6985	NPC130309
Remote Similarity	0.6984	NPC474544
Remote Similarity	0.6984	NPC1986
Remote Similarity	0.6978	NPC127741
Remote Similarity	0.6977	NPC237420
Remote Similarity	0.6963	NPC473322
Remote Similarity	0.6963	NPC111428
Remote Similarity	0.6947	NPC314192
Remote Similarity	0.6944	NPC475578
Remote Similarity	0.6944	NPC138775
Remote Similarity	0.6944	NPC328824
Remote Similarity	0.6939	NPC473341
Remote Similarity	0.6934	NPC246913
Remote Similarity	0.6917	NPC285394
Remote Similarity	0.6905	NPC273814
Remote Similarity	0.6897	NPC471309
Remote Similarity	0.6892	NPC275839
Remote Similarity	0.6887	NPC471527
Remote Similarity	0.6884	NPC245836
Remote Similarity	0.6884	NPC233910
Remote Similarity	0.6875	NPC472103
Remote Similarity	0.687	NPC190663
Remote Similarity	0.687	NPC326232
Remote Similarity	0.687	NPC80150
Remote Similarity	0.6867	NPC477157
Remote Similarity	0.6867	NPC477156
Remote Similarity	0.6866	NPC477249
Remote Similarity	0.6866	NPC101719
Remote Similarity	0.6866	NPC477248
Remote Similarity	0.6861	NPC255447
Remote Similarity	0.6857	NPC175870
Remote Similarity	0.6857	NPC68865
Remote Similarity	0.6853	NPC476978
Remote Similarity	0.6849	NPC476757
Remote Similarity	0.6842	NPC175726
Remote Similarity	0.6842	NPC474082
Remote Similarity	0.6835	NPC228511
Remote Similarity	0.6831	NPC239770
Remote Similarity	0.6829	NPC327481
Remote Similarity	0.6824	NPC122590
Remote Similarity	0.6822	NPC239357
Remote Similarity	0.6818	NPC73637
Remote Similarity	0.6818	NPC121478
Remote Similarity	0.6814	NPC471638
Remote Similarity	0.6812	NPC325479
Remote Similarity	0.6806	NPC5620
Remote Similarity	0.6803	NPC150254
Remote Similarity	0.6803	NPC304761
Remote Similarity	0.6803	NPC147000
Remote Similarity	0.6803	NPC226778
Remote Similarity	0.6791	NPC222466
Remote Similarity	0.6786	NPC113325
Remote Similarity	0.6786	NPC279045
Remote Similarity	0.6783	NPC212850
Remote Similarity	0.6783	NPC189724
Remote Similarity	0.6783	NPC83289
Remote Similarity	0.6783	NPC176226
Remote Similarity	0.6772	NPC474584
Remote Similarity	0.6767	NPC160493
Remote Similarity	0.6755	NPC217801
Remote Similarity	0.6746	NPC319579
Remote Similarity	0.6744	NPC101139
Remote Similarity	0.6744	NPC317254
Remote Similarity	0.6742	NPC200964
Remote Similarity	0.6741	NPC474847
Remote Similarity	0.6738	NPC208725
Remote Similarity	0.6738	NPC471264
Remote Similarity	0.6738	NPC471265
Remote Similarity	0.6735	NPC2501
Remote Similarity	0.6735	NPC245974
Remote Similarity	0.6724	NPC220596
Remote Similarity	0.6724	NPC470926
Remote Similarity	0.6723	NPC324602
Remote Similarity	0.6723	NPC33168
Remote Similarity	0.6721	NPC471317
Remote Similarity	0.6715	NPC66177
Remote Similarity	0.6715	NPC268763
Remote Similarity	0.6715	NPC8305
Remote Similarity	0.6714	NPC141050
Remote Similarity	0.6714	NPC248283
Remote Similarity	0.6713	NPC269398
Remote Similarity	0.6713	NPC263493
Remote Similarity	0.6713	NPC168113
Remote Similarity	0.6712	NPC247298
Remote Similarity	0.6712	NPC116519
Remote Similarity	0.6692	NPC82963
Remote Similarity	0.6691	NPC477937
Remote Similarity	0.669	NPC315266
Remote Similarity	0.669	NPC209509
Remote Similarity	0.6688	NPC471053
Remote Similarity	0.6688	NPC471051
Remote Similarity	0.6688	NPC471052
Remote Similarity	0.6667	NPC90194
Remote Similarity	0.6667	NPC9687
Remote Similarity	0.6667	NPC118099
Remote Similarity	0.6667	NPC475598
Remote Similarity	0.6667	NPC273907
Remote Similarity	0.6667	NPC151706
Remote Similarity	0.6667	NPC475318
Remote Similarity	0.6667	NPC49577
Remote Similarity	0.6667	NPC22746
Remote Similarity	0.6667	NPC158854
Remote Similarity	0.6667	NPC260045
Remote Similarity	0.6667	NPC293377
Remote Similarity	0.6667	NPC76785
Remote Similarity	0.6667	NPC139326
Remote Similarity	0.6667	NPC197682
Remote Similarity	0.6667	NPC118202
Remote Similarity	0.6667	NPC474811
Remote Similarity	0.6667	NPC79465
Remote Similarity	0.6667	NPC476102

Drug Structure

NPD7522 OpenBabel08211712022D 39 41 0 0 1 0 0 0 0 0999 V2000 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 2.3660 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 3.4641 -3.0000 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 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 4.3301 -1.5000 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 -2.5981 -1.5000 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 3.4641 0.0000 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 -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 3.4641 3.0000 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 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 2 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 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 3.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 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 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 23 1 0 0 0 0 18 33 1 0 0 0 0 19 33 1 0 0 0 0 20 29 1 0 0 0 0 20 31 1 0 0 0 0 22 14 1 1 0 0 0 22 23 1 0 0 0 0 23 15 1 1 0 0 0 24 16 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 1 0 0 0 25 33 1 0 0 0 0 26 19 1 6 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 32 2 3 0 0 0 28 36 1 0 0 0 0 30 32 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008788
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	499.38
ALogP	1.3377
MLogP	4.1
XLogP	7.6
HDA	6
HBD	3
Rotatable Bonds	19
TPSA	88.65
RO5 Violation	1