NPASS drugs

Drug Information

Drug ID:	NPD5048
Drug Name:	CP-83101
Molecular Formula:	C22H24O4
Canonical SMILES:	COC(=O)C[C@H](C[C@H](/C=C/C=C(c1ccccc1)c1ccccc1)O)O
Standard InCHI:	InChI=1S/C22H24O4/c1-26-22(25)16-20(24)15-19(23)13-8-14-21(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,19-20,23-24H,15-16H2,1H3/b13-8+/t19-,20-/m0/s1
Standard InCHIKey:	NSZBOSJMBQKKKB-HHWAWRKLSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5048

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	133
0.1-0.2	499
0.2-0.3	1314
0.3-0.4	3711
0.4-0.5	7678
0.5-0.6	11998
0.6-0.7	5288
0.7-0.8	258
0.8-0.85	10
0.85-0.9	1
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
High Similarity	0.85	NPC206764
Intermediate Similarity	0.8318	NPC20485
Intermediate Similarity	0.82	NPC141607
Intermediate Similarity	0.82	NPC187725
Intermediate Similarity	0.8095	NPC94487
Intermediate Similarity	0.8077	NPC271475
Intermediate Similarity	0.8067	NPC79608
Intermediate Similarity	0.8019	NPC475978
Intermediate Similarity	0.8019	NPC474112
Intermediate Similarity	0.8019	NPC474820
Intermediate Similarity	0.8	NPC231591
Intermediate Similarity	0.7965	NPC29607
Intermediate Similarity	0.7959	NPC99482
Intermediate Similarity	0.7917	NPC476033
Intermediate Similarity	0.7899	NPC138798
Intermediate Similarity	0.7895	NPC210531
Intermediate Similarity	0.7876	NPC87069
Intermediate Similarity	0.787	NPC19136
Intermediate Similarity	0.781	NPC477767
Intermediate Similarity	0.781	NPC289201
Intermediate Similarity	0.7798	NPC321670
Intermediate Similarity	0.7798	NPC474307
Intermediate Similarity	0.7778	NPC475710
Intermediate Similarity	0.7757	NPC158623
Intermediate Similarity	0.7736	NPC179411
Intermediate Similarity	0.7727	NPC193640
Intermediate Similarity	0.7727	NPC475905
Intermediate Similarity	0.7727	NPC25385
Intermediate Similarity	0.7719	NPC172525
Intermediate Similarity	0.7692	NPC64340
Intermediate Similarity	0.7667	NPC223351
Intermediate Similarity	0.7658	NPC47536
Intermediate Similarity	0.7653	NPC283012
Intermediate Similarity	0.7653	NPC121478
Intermediate Similarity	0.7653	NPC73637
Intermediate Similarity	0.7653	NPC475199
Intermediate Similarity	0.7619	NPC15850
Intermediate Similarity	0.7611	NPC63345
Intermediate Similarity	0.7589	NPC40178
Intermediate Similarity	0.7583	NPC369
Intermediate Similarity	0.7583	NPC293831
Intermediate Similarity	0.7576	NPC44830
Intermediate Similarity	0.757	NPC476120
Intermediate Similarity	0.7568	NPC477251
Intermediate Similarity	0.7563	NPC133389
Intermediate Similarity	0.7563	NPC234337
Intermediate Similarity	0.7563	NPC183339
Intermediate Similarity	0.7561	NPC253681
Intermediate Similarity	0.7544	NPC177576
Intermediate Similarity	0.7541	NPC317163
Intermediate Similarity	0.7521	NPC108286
Intermediate Similarity	0.7477	NPC278228
Intermediate Similarity	0.7476	NPC9822
Intermediate Similarity	0.7456	NPC252544
Intermediate Similarity	0.7456	NPC321252
Intermediate Similarity	0.7455	NPC160382
Intermediate Similarity	0.7449	NPC164449
Intermediate Similarity	0.7449	NPC184030
Intermediate Similarity	0.7436	NPC471616
Intermediate Similarity	0.7436	NPC23402
Intermediate Similarity	0.7434	NPC475282
Intermediate Similarity	0.7431	NPC469481
Intermediate Similarity	0.7417	NPC474223
Intermediate Similarity	0.7417	NPC475827
Intermediate Similarity	0.7411	NPC474111
Intermediate Similarity	0.7411	NPC329705
Intermediate Similarity	0.7411	NPC136962
Intermediate Similarity	0.7407	NPC329387
Intermediate Similarity	0.7407	NPC160548
Intermediate Similarity	0.7407	NPC175852
Intermediate Similarity	0.7407	NPC210529
Intermediate Similarity	0.7407	NPC317280
Intermediate Similarity	0.7398	NPC244454
Intermediate Similarity	0.7391	NPC234376
Intermediate Similarity	0.7383	NPC30361
Intermediate Similarity	0.7381	NPC11025
Intermediate Similarity	0.7373	NPC470820
Intermediate Similarity	0.735	NPC285350
Intermediate Similarity	0.7339	NPC470816
Intermediate Similarity	0.7333	NPC317645
Intermediate Similarity	0.7328	NPC265002
Intermediate Similarity	0.7328	NPC477245
Intermediate Similarity	0.7328	NPC477246
Intermediate Similarity	0.7317	NPC140118
Intermediate Similarity	0.7317	NPC12881
Intermediate Similarity	0.7281	NPC184633
Intermediate Similarity	0.7281	NPC317305
Intermediate Similarity	0.7281	NPC182549
Intermediate Similarity	0.7281	NPC114741
Intermediate Similarity	0.7281	NPC281604
Intermediate Similarity	0.728	NPC472706
Intermediate Similarity	0.728	NPC110211
Intermediate Similarity	0.7273	NPC280827
Intermediate Similarity	0.7273	NPC475804
Intermediate Similarity	0.7273	NPC80150
Intermediate Similarity	0.7273	NPC474222
Intermediate Similarity	0.7273	NPC127343
Intermediate Similarity	0.7273	NPC243059
Intermediate Similarity	0.7258	NPC85565
Intermediate Similarity	0.7257	NPC472316
Intermediate Similarity	0.7257	NPC51174
Intermediate Similarity	0.7257	NPC472315
Intermediate Similarity	0.7257	NPC474376
Intermediate Similarity	0.7257	NPC475203
Intermediate Similarity	0.7255	NPC123476
Intermediate Similarity	0.725	NPC249435
Intermediate Similarity	0.7244	NPC469549
Intermediate Similarity	0.7244	NPC214246
Intermediate Similarity	0.7241	NPC158282
Intermediate Similarity	0.7241	NPC470825
Intermediate Similarity	0.7241	NPC474689
Intermediate Similarity	0.7236	NPC474159
Intermediate Similarity	0.7236	NPC474254
Intermediate Similarity	0.7236	NPC140561
Intermediate Similarity	0.7236	NPC273336
Intermediate Similarity	0.7236	NPC469927
Intermediate Similarity	0.7236	NPC141970
Intermediate Similarity	0.7236	NPC472703
Intermediate Similarity	0.7236	NPC182333
Intermediate Similarity	0.7232	NPC280616
Intermediate Similarity	0.7232	NPC249067
Intermediate Similarity	0.7232	NPC171831
Intermediate Similarity	0.7232	NPC242913
Intermediate Similarity	0.7227	NPC212891
Intermediate Similarity	0.7222	NPC231627
Intermediate Similarity	0.7222	NPC471025
Intermediate Similarity	0.7218	NPC242355
Intermediate Similarity	0.72	NPC123704
Intermediate Similarity	0.7196	NPC23453
Intermediate Similarity	0.7193	NPC156648
Intermediate Similarity	0.7188	NPC470122
Intermediate Similarity	0.7188	NPC305162
Intermediate Similarity	0.7188	NPC17567
Intermediate Similarity	0.7188	NPC469705
Intermediate Similarity	0.7188	NPC17968
Intermediate Similarity	0.7188	NPC319995
Intermediate Similarity	0.7188	NPC289415
Intermediate Similarity	0.7182	NPC54647
Intermediate Similarity	0.7182	NPC474308
Intermediate Similarity	0.7179	NPC206414
Intermediate Similarity	0.7179	NPC306977
Intermediate Similarity	0.7179	NPC242957
Intermediate Similarity	0.7179	NPC287055
Intermediate Similarity	0.7177	NPC77691
Intermediate Similarity	0.7177	NPC236981
Intermediate Similarity	0.7177	NPC472704
Intermediate Similarity	0.7177	NPC228739
Intermediate Similarity	0.7176	NPC142027
Intermediate Similarity	0.7167	NPC76308
Intermediate Similarity	0.7167	NPC325295
Intermediate Similarity	0.7165	NPC2596
Intermediate Similarity	0.7165	NPC471024
Intermediate Similarity	0.7165	NPC158673
Intermediate Similarity	0.7165	NPC237182
Intermediate Similarity	0.7165	NPC226101
Intermediate Similarity	0.7157	NPC304538
Intermediate Similarity	0.7156	NPC270654
Intermediate Similarity	0.7155	NPC323007
Intermediate Similarity	0.7155	NPC476003
Intermediate Similarity	0.7154	NPC322503
Intermediate Similarity	0.7154	NPC472271
Intermediate Similarity	0.7154	NPC470143
Intermediate Similarity	0.7143	NPC476022
Intermediate Similarity	0.7143	NPC474944
Intermediate Similarity	0.7143	NPC474945
Intermediate Similarity	0.7143	NPC204579
Intermediate Similarity	0.7132	NPC475042
Intermediate Similarity	0.713	NPC469511
Intermediate Similarity	0.713	NPC31274
Intermediate Similarity	0.7129	NPC323103
Intermediate Similarity	0.712	NPC162925
Intermediate Similarity	0.712	NPC57607
Intermediate Similarity	0.712	NPC87153
Intermediate Similarity	0.7119	NPC294458
Intermediate Similarity	0.7119	NPC474641
Intermediate Similarity	0.7119	NPC474363
Intermediate Similarity	0.7117	NPC266343
Intermediate Similarity	0.7117	NPC225079
Intermediate Similarity	0.7115	NPC322387
Intermediate Similarity	0.7109	NPC472388
Intermediate Similarity	0.7105	NPC94751
Intermediate Similarity	0.7105	NPC37115
Intermediate Similarity	0.7105	NPC142326
Intermediate Similarity	0.7103	NPC77273
Intermediate Similarity	0.7099	NPC106406
Intermediate Similarity	0.7099	NPC477893
Intermediate Similarity	0.7097	NPC475192
Intermediate Similarity	0.7094	NPC471188
Intermediate Similarity	0.7087	NPC294134
Intermediate Similarity	0.7087	NPC95965
Intermediate Similarity	0.7077	NPC471066
Intermediate Similarity	0.7077	NPC471095
Intermediate Similarity	0.7075	NPC274455
Intermediate Similarity	0.7075	NPC240108
Intermediate Similarity	0.7075	NPC84288
Intermediate Similarity	0.7075	NPC213156
Intermediate Similarity	0.7075	NPC70940
Intermediate Similarity	0.7075	NPC86670
Intermediate Similarity	0.7073	NPC98305
Intermediate Similarity	0.7063	NPC28069

Drug Structure

NPD5048 OpenBabel08211706322D 28 29 0 0 1 0 0 0 0 0999 V2000 5.1962 -8.0000 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 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 1.5000 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 1.7321 -2.0000 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 1.0000 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 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 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 C 0 0 1 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 4.3301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 14 21 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 19 13 1 6 0 0 0 19 23 1 0 0 0 0 20 15 1 6 0 0 0 20 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010961
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	352.17
ALogP	-0.5234
MLogP	3.44
XLogP	7.382
HDA	4
HBD	2
Rotatable Bonds	12
TPSA	66.76
RO5 Violation	1