NPASS drugs

Drug Information

Drug ID:	NPD6647
Drug Name:	JB-991 (topical, psoriasis), Synphora
Molecular Formula:	C26H34O4
Canonical SMILES:	CC(OC(=O)CCC/C=CC[C@@H]1[C@@H](/C=C/[C@H](CCc2ccccc2)O)C=CC1=O)C
Standard InCHI:	InChI=1S/C26H34O4/c1-20(2)30-26(29)13-9-4-3-8-12-24-22(16-19-25(24)28)15-18-23(27)17-14-21-10-6-5-7-11-21/h3,5-8,10-11,15-16,18-20,22-24,27H,4,9,12-14,17H2,1-2H3/b8-3-,18-15+/t22-,23-,24+/m0/s1
Standard InCHIKey:	UXNJSZBEHANTSL-YGCMUPCZSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6647

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	122
0.1-0.2	461
0.2-0.3	1192
0.3-0.4	3591
0.4-0.5	7480
0.5-0.6	14092
0.6-0.7	3451
0.7-0.8	489
0.8-0.85	12
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	0.8381	NPC477251
Intermediate Similarity	0.8286	NPC321670
Intermediate Similarity	0.8235	NPC317280
Intermediate Similarity	0.8235	NPC179411
Intermediate Similarity	0.8235	NPC329387
Intermediate Similarity	0.8224	NPC469511
Intermediate Similarity	0.8137	NPC289201
Intermediate Similarity	0.8131	NPC20485
Intermediate Similarity	0.8073	NPC477247
Intermediate Similarity	0.8073	NPC323007
Intermediate Similarity	0.8037	NPC51174
Intermediate Similarity	0.8019	NPC19136
Intermediate Similarity	0.7928	NPC477246
Intermediate Similarity	0.7928	NPC287055
Intermediate Similarity	0.7928	NPC206414
Intermediate Similarity	0.7928	NPC242957
Intermediate Similarity	0.7928	NPC477245
Intermediate Similarity	0.7928	NPC306977
Intermediate Similarity	0.7925	NPC91820
Intermediate Similarity	0.7925	NPC82426
Intermediate Similarity	0.7909	NPC476003
Intermediate Similarity	0.789	NPC475282
Intermediate Similarity	0.789	NPC182549
Intermediate Similarity	0.789	NPC114741
Intermediate Similarity	0.787	NPC136962
Intermediate Similarity	0.7857	NPC153053
Intermediate Similarity	0.7838	NPC477250
Intermediate Similarity	0.7833	NPC477365
Intermediate Similarity	0.7769	NPC477370
Intermediate Similarity	0.7767	NPC206764
Intermediate Similarity	0.7757	NPC301943
Intermediate Similarity	0.7757	NPC474365
Intermediate Similarity	0.7757	NPC160382
Intermediate Similarity	0.775	NPC477366
Intermediate Similarity	0.775	NPC477363
Intermediate Similarity	0.7745	NPC77273
Intermediate Similarity	0.7736	NPC469481
Intermediate Similarity	0.7732	NPC270507
Intermediate Similarity	0.7731	NPC477362
Intermediate Similarity	0.7727	NPC469636
Intermediate Similarity	0.7723	NPC84288
Intermediate Similarity	0.7714	NPC476120
Intermediate Similarity	0.7706	NPC472316
Intermediate Similarity	0.7706	NPC472315
Intermediate Similarity	0.7706	NPC475203
Intermediate Similarity	0.7706	NPC474376
Intermediate Similarity	0.7699	NPC474363
Intermediate Similarity	0.7692	NPC474222
Intermediate Similarity	0.7692	NPC474223
Intermediate Similarity	0.7692	NPC475804
Intermediate Similarity	0.7692	NPC30361
Intermediate Similarity	0.7692	NPC475827
Intermediate Similarity	0.7685	NPC242913
Intermediate Similarity	0.7685	NPC171831
Intermediate Similarity	0.7685	NPC329282
Intermediate Similarity	0.7685	NPC280616
Intermediate Similarity	0.7679	NPC321852
Intermediate Similarity	0.7652	NPC470820
Intermediate Similarity	0.7632	NPC217111
Intermediate Similarity	0.7632	NPC469509
Intermediate Similarity	0.7629	NPC323103
Intermediate Similarity	0.7629	NPC103387
Intermediate Similarity	0.7619	NPC278228
Intermediate Similarity	0.7611	NPC272524
Intermediate Similarity	0.7607	NPC472708
Intermediate Similarity	0.7603	NPC275576
Intermediate Similarity	0.7589	NPC1082
Intermediate Similarity	0.7589	NPC133308
Intermediate Similarity	0.7589	NPC305912
Intermediate Similarity	0.7589	NPC260818
Intermediate Similarity	0.7583	NPC12881
Intermediate Similarity	0.7583	NPC140118
Intermediate Similarity	0.7576	NPC475710
Intermediate Similarity	0.7568	NPC31274
Intermediate Similarity	0.7568	NPC40178
Intermediate Similarity	0.7568	NPC281604
Intermediate Similarity	0.7561	NPC37968
Intermediate Similarity	0.7551	NPC44830
Intermediate Similarity	0.7549	NPC213156
Intermediate Similarity	0.7549	NPC240108
Intermediate Similarity	0.7547	NPC160548
Intermediate Similarity	0.7547	NPC175852
Intermediate Similarity	0.7547	NPC210529
Intermediate Similarity	0.7547	NPC229242
Intermediate Similarity	0.7545	NPC37115
Intermediate Similarity	0.7544	NPC87069
Intermediate Similarity	0.7544	NPC307651
Intermediate Similarity	0.7542	NPC470585
Intermediate Similarity	0.7541	NPC477357
Intermediate Similarity	0.7541	NPC169913
Intermediate Similarity	0.7526	NPC303245
Intermediate Similarity	0.7526	NPC89950
Intermediate Similarity	0.7522	NPC474314
Intermediate Similarity	0.7522	NPC234376
Intermediate Similarity	0.7522	NPC158282
Intermediate Similarity	0.7522	NPC82899
Intermediate Similarity	0.7522	NPC270699
Intermediate Similarity	0.75	NPC214067
Intermediate Similarity	0.75	NPC23453
Intermediate Similarity	0.75	NPC474254
Intermediate Similarity	0.75	NPC141970
Intermediate Similarity	0.75	NPC304873
Intermediate Similarity	0.75	NPC140561
Intermediate Similarity	0.75	NPC472388
Intermediate Similarity	0.75	NPC25458
Intermediate Similarity	0.75	NPC93084
Intermediate Similarity	0.75	NPC251854
Intermediate Similarity	0.75	NPC469894
Intermediate Similarity	0.75	NPC474159
Intermediate Similarity	0.75	NPC196246
Intermediate Similarity	0.7478	NPC197513
Intermediate Similarity	0.7477	NPC146351
Intermediate Similarity	0.7477	NPC277788
Intermediate Similarity	0.7477	NPC47536
Intermediate Similarity	0.7477	NPC156648
Intermediate Similarity	0.7476	NPC187725
Intermediate Similarity	0.7476	NPC141607
Intermediate Similarity	0.7476	NPC472319
Intermediate Similarity	0.7476	NPC317645
Intermediate Similarity	0.7475	NPC44546
Intermediate Similarity	0.7458	NPC202015
Intermediate Similarity	0.7458	NPC204784
Intermediate Similarity	0.7456	NPC265002
Intermediate Similarity	0.7456	NPC128368
Intermediate Similarity	0.7455	NPC472919
Intermediate Similarity	0.7453	NPC133135
Intermediate Similarity	0.7453	NPC477767
Intermediate Similarity	0.7453	NPC251579
Intermediate Similarity	0.7453	NPC270654
Intermediate Similarity	0.7451	NPC173443
Intermediate Similarity	0.7451	NPC220893
Intermediate Similarity	0.7449	NPC475199
Intermediate Similarity	0.7449	NPC283012
Intermediate Similarity	0.7438	NPC470815
Intermediate Similarity	0.7438	NPC471466
Intermediate Similarity	0.7431	NPC329556
Intermediate Similarity	0.7426	NPC194326
Intermediate Similarity	0.7426	NPC322387
Intermediate Similarity	0.7426	NPC96625
Intermediate Similarity	0.7423	NPC121800
Intermediate Similarity	0.7423	NPC127343
Intermediate Similarity	0.7422	NPC217673
Intermediate Similarity	0.7422	NPC52523
Intermediate Similarity	0.7419	NPC225103
Intermediate Similarity	0.7417	NPC475328
Intermediate Similarity	0.7414	NPC9274
Intermediate Similarity	0.7411	NPC10251
Intermediate Similarity	0.7411	NPC83628
Intermediate Similarity	0.7411	NPC85493
Intermediate Similarity	0.7411	NPC17417
Intermediate Similarity	0.7411	NPC265407
Intermediate Similarity	0.7411	NPC474364
Intermediate Similarity	0.7407	NPC264728
Intermediate Similarity	0.74	NPC99482
Intermediate Similarity	0.74	NPC95965
Intermediate Similarity	0.74	NPC294134
Intermediate Similarity	0.7398	NPC190849
Intermediate Similarity	0.7398	NPC171007
Intermediate Similarity	0.7395	NPC190663
Intermediate Similarity	0.7395	NPC473243
Intermediate Similarity	0.7387	NPC329705
Intermediate Similarity	0.7387	NPC474111
Intermediate Similarity	0.7383	NPC271475
Intermediate Similarity	0.7383	NPC145052
Intermediate Similarity	0.7383	NPC78701
Intermediate Similarity	0.7383	NPC120393
Intermediate Similarity	0.7383	NPC35448
Intermediate Similarity	0.7383	NPC225060
Intermediate Similarity	0.7383	NPC135951
Intermediate Similarity	0.7381	NPC233692
Intermediate Similarity	0.7379	NPC86670
Intermediate Similarity	0.7379	NPC274455
Intermediate Similarity	0.7379	NPC70940
Intermediate Similarity	0.7368	NPC139946
Intermediate Similarity	0.7368	NPC474689
Intermediate Similarity	0.7364	NPC249067
Intermediate Similarity	0.7364	NPC472221
Intermediate Similarity	0.7364	NPC472222
Intermediate Similarity	0.736	NPC475138
Intermediate Similarity	0.736	NPC473443
Intermediate Similarity	0.736	NPC272946
Intermediate Similarity	0.7355	NPC477151
Intermediate Similarity	0.7355	NPC132518
Intermediate Similarity	0.7355	NPC108286
Intermediate Similarity	0.7355	NPC223351
Intermediate Similarity	0.7353	NPC477704
Intermediate Similarity	0.7353	NPC477693
Intermediate Similarity	0.7353	NPC304760
Intermediate Similarity	0.735	NPC105141
Intermediate Similarity	0.735	NPC242764
Intermediate Similarity	0.7344	NPC232888
Intermediate Similarity	0.7344	NPC477367
Intermediate Similarity	0.7339	NPC284477
Intermediate Similarity	0.7339	NPC474820
Intermediate Similarity	0.7339	NPC51448
Intermediate Similarity	0.7339	NPC475978
Intermediate Similarity	0.7339	NPC58061
Intermediate Similarity	0.7339	NPC115797
Intermediate Similarity	0.7333	NPC50872
Intermediate Similarity	0.7328	NPC210092

Drug Structure

NPD6647 OpenBabel08211710072D 31 32 0 0 1 0 0 0 0 0999 V2000 -0.0431 -8.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 -8.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 -3.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -3.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 -2.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -4.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 -1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -5.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -0.8364 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 4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 -7.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.3364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3147 -2.3364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 2 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 0.3727 -6.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -3.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5783 -6.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 -6.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -3.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 30 1 0 0 0 0 22 15 1 6 0 0 0 22 24 1 0 0 0 0 23 17 1 6 0 0 0 23 27 1 0 0 0 0 24 12 1 1 0 0 0 24 25 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010756
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	410.25
ALogP	0.1435
MLogP	3.88
XLogP	6.789
HDA	4
HBD	1
Rotatable Bonds	16
TPSA	63.6
RO5 Violation	2