NPASS drugs

Drug Information

Drug ID:	NPD6898
Drug Name:	Ilx23-7553
Molecular Formula:	C27H38O3
Canonical SMILES:	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC=C3[C@@H](CC#CC(O)(C)C)C)C)/C1
Standard InCHI:	InChI=1S/C27H38O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-12,18,22,24-25,28-30H,2,7-9,13,15-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,24+,25+,27-/m1/s1
Standard InCHIKey:	JKFZMIQMKFWJAY-RQJQXFIZSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6898

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	105
0.1-0.2	772
0.2-0.3	3454
0.3-0.4	10462
0.4-0.5	8128
0.5-0.6	5834
0.6-0.7	1854
0.7-0.8	267
0.8-0.85	11
0.85-0.9	2
0.9-0.95	1
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	0.9103	NPC324772
High Similarity	0.8987	NPC320525
High Similarity	0.8765	NPC320548
Intermediate Similarity	0.8333	NPC27395
Intermediate Similarity	0.8333	NPC329090
Intermediate Similarity	0.8289	NPC167272
Intermediate Similarity	0.8289	NPC269877
Intermediate Similarity	0.8228	NPC328104
Intermediate Similarity	0.8228	NPC319090
Intermediate Similarity	0.8182	NPC49422
Intermediate Similarity	0.8182	NPC9161
Intermediate Similarity	0.8125	NPC315261
Intermediate Similarity	0.8025	NPC31037
Intermediate Similarity	0.8	NPC474493
Intermediate Similarity	0.7976	NPC189972
Intermediate Similarity	0.7857	NPC209620
Intermediate Similarity	0.7857	NPC470383
Intermediate Similarity	0.7857	NPC23852
Intermediate Similarity	0.7816	NPC6391
Intermediate Similarity	0.7816	NPC152808
Intermediate Similarity	0.7816	NPC293287
Intermediate Similarity	0.7765	NPC50964
Intermediate Similarity	0.7753	NPC470361
Intermediate Similarity	0.7738	NPC241290
Intermediate Similarity	0.7738	NPC164840
Intermediate Similarity	0.7738	NPC209944
Intermediate Similarity	0.7711	NPC474216
Intermediate Similarity	0.7711	NPC87604
Intermediate Similarity	0.7701	NPC470360
Intermediate Similarity	0.7692	NPC310013
Intermediate Similarity	0.7674	NPC470384
Intermediate Similarity	0.7667	NPC204188
Intermediate Similarity	0.7667	NPC3345
Intermediate Similarity	0.7667	NPC11216
Intermediate Similarity	0.7667	NPC329596
Intermediate Similarity	0.7667	NPC80561
Intermediate Similarity	0.7667	NPC291484
Intermediate Similarity	0.7654	NPC306727
Intermediate Similarity	0.7647	NPC264245
Intermediate Similarity	0.7647	NPC249423
Intermediate Similarity	0.7619	NPC81306
Intermediate Similarity	0.7619	NPC84694
Intermediate Similarity	0.7619	NPC143182
Intermediate Similarity	0.7619	NPC109546
Intermediate Similarity	0.7619	NPC28862
Intermediate Similarity	0.7619	NPC47982
Intermediate Similarity	0.7619	NPC472463
Intermediate Similarity	0.7614	NPC299068
Intermediate Similarity	0.7614	NPC261266
Intermediate Similarity	0.759	NPC155986
Intermediate Similarity	0.759	NPC318495
Intermediate Similarity	0.759	NPC198968
Intermediate Similarity	0.7586	NPC205845
Intermediate Similarity	0.7586	NPC238485
Intermediate Similarity	0.7582	NPC97404
Intermediate Similarity	0.7582	NPC41554
Intermediate Similarity	0.7561	NPC23231
Intermediate Similarity	0.7561	NPC32832
Intermediate Similarity	0.7561	NPC60818
Intermediate Similarity	0.7558	NPC248886
Intermediate Similarity	0.7558	NPC101462
Intermediate Similarity	0.7558	NPC49964
Intermediate Similarity	0.7532	NPC19569
Intermediate Similarity	0.7529	NPC234193
Intermediate Similarity	0.7529	NPC26117
Intermediate Similarity	0.75	NPC189745
Intermediate Similarity	0.75	NPC76931
Intermediate Similarity	0.75	NPC473943
Intermediate Similarity	0.75	NPC18603
Intermediate Similarity	0.75	NPC470041
Intermediate Similarity	0.75	NPC307965
Intermediate Similarity	0.7473	NPC19771
Intermediate Similarity	0.7471	NPC474634
Intermediate Similarity	0.7471	NPC113978
Intermediate Similarity	0.7471	NPC475789
Intermediate Similarity	0.747	NPC321381
Intermediate Similarity	0.747	NPC244488
Intermediate Similarity	0.747	NPC321016
Intermediate Similarity	0.747	NPC247325
Intermediate Similarity	0.747	NPC107059
Intermediate Similarity	0.7444	NPC474668
Intermediate Similarity	0.7442	NPC47761
Intermediate Similarity	0.7416	NPC201273
Intermediate Similarity	0.7412	NPC30986
Intermediate Similarity	0.7412	NPC209430
Intermediate Similarity	0.7412	NPC328714
Intermediate Similarity	0.7386	NPC231310
Intermediate Similarity	0.7386	NPC185568
Intermediate Similarity	0.7363	NPC101886
Intermediate Similarity	0.7356	NPC218616
Intermediate Similarity	0.7356	NPC470614
Intermediate Similarity	0.7356	NPC202389
Intermediate Similarity	0.7356	NPC1272
Intermediate Similarity	0.7356	NPC296701
Intermediate Similarity	0.7349	NPC313179
Intermediate Similarity	0.7349	NPC22105
Intermediate Similarity	0.7349	NPC285893
Intermediate Similarity	0.7349	NPC69383
Intermediate Similarity	0.7349	NPC230301
Intermediate Similarity	0.7349	NPC304309
Intermediate Similarity	0.7349	NPC28657
Intermediate Similarity	0.7349	NPC288035
Intermediate Similarity	0.7349	NPC136188
Intermediate Similarity	0.7349	NPC134847
Intermediate Similarity	0.7349	NPC162742
Intermediate Similarity	0.7349	NPC171148
Intermediate Similarity	0.7342	NPC68703
Intermediate Similarity	0.7342	NPC472253
Intermediate Similarity	0.7342	NPC69649
Intermediate Similarity	0.7342	NPC472255
Intermediate Similarity	0.7333	NPC149224
Intermediate Similarity	0.7333	NPC475313
Intermediate Similarity	0.7326	NPC96362
Intermediate Similarity	0.7317	NPC474743
Intermediate Similarity	0.7317	NPC474140
Intermediate Similarity	0.7317	NPC68443
Intermediate Similarity	0.7303	NPC274448
Intermediate Similarity	0.7303	NPC266511
Intermediate Similarity	0.7294	NPC148977
Intermediate Similarity	0.7294	NPC318136
Intermediate Similarity	0.7294	NPC31828
Intermediate Similarity	0.7294	NPC477514
Intermediate Similarity	0.7294	NPC477522
Intermediate Similarity	0.7294	NPC285761
Intermediate Similarity	0.7284	NPC34834
Intermediate Similarity	0.7284	NPC283316
Intermediate Similarity	0.7283	NPC295668
Intermediate Similarity	0.7283	NPC14380
Intermediate Similarity	0.7283	NPC470390
Intermediate Similarity	0.7283	NPC192437
Intermediate Similarity	0.7283	NPC270511
Intermediate Similarity	0.7283	NPC245410
Intermediate Similarity	0.7273	NPC317458
Intermediate Similarity	0.7263	NPC288970
Intermediate Similarity	0.7262	NPC240604
Intermediate Similarity	0.7262	NPC113733
Intermediate Similarity	0.7262	NPC300324
Intermediate Similarity	0.7262	NPC63958
Intermediate Similarity	0.7262	NPC265588
Intermediate Similarity	0.7262	NPC253190
Intermediate Similarity	0.7253	NPC2158
Intermediate Similarity	0.7253	NPC280556
Intermediate Similarity	0.7253	NPC212596
Intermediate Similarity	0.7253	NPC133588
Intermediate Similarity	0.7253	NPC4574
Intermediate Similarity	0.7253	NPC470542
Intermediate Similarity	0.725	NPC224532
Intermediate Similarity	0.725	NPC160209
Intermediate Similarity	0.7241	NPC7505
Intermediate Similarity	0.7241	NPC82986
Intermediate Similarity	0.7241	NPC474759
Intermediate Similarity	0.7241	NPC476646
Intermediate Similarity	0.7241	NPC474683
Intermediate Similarity	0.7241	NPC474731
Intermediate Similarity	0.7241	NPC474752
Intermediate Similarity	0.7237	NPC471081
Intermediate Similarity	0.7234	NPC65402
Intermediate Similarity	0.7234	NPC477605
Intermediate Similarity	0.7234	NPC127718
Intermediate Similarity	0.7234	NPC144202
Intermediate Similarity	0.7229	NPC471797
Intermediate Similarity	0.7229	NPC469533
Intermediate Similarity	0.7229	NPC469593
Intermediate Similarity	0.7229	NPC476366
Intermediate Similarity	0.7229	NPC469534
Intermediate Similarity	0.7229	NPC201048
Intermediate Similarity	0.7222	NPC269058
Intermediate Similarity	0.7222	NPC6605
Intermediate Similarity	0.7222	NPC71520
Intermediate Similarity	0.7222	NPC94462
Intermediate Similarity	0.7215	NPC476406
Intermediate Similarity	0.7215	NPC149680
Intermediate Similarity	0.7215	NPC272125
Intermediate Similarity	0.7209	NPC273410
Intermediate Similarity	0.7209	NPC80530
Intermediate Similarity	0.7204	NPC275671
Intermediate Similarity	0.7195	NPC167706
Intermediate Similarity	0.7195	NPC242001
Intermediate Similarity	0.7191	NPC222634
Intermediate Similarity	0.7191	NPC124172
Intermediate Similarity	0.7191	NPC209802
Intermediate Similarity	0.7191	NPC474047
Intermediate Similarity	0.7179	NPC110241
Intermediate Similarity	0.7179	NPC309300
Intermediate Similarity	0.7176	NPC470758
Intermediate Similarity	0.7176	NPC34019
Intermediate Similarity	0.7176	NPC470711
Intermediate Similarity	0.7176	NPC471798
Intermediate Similarity	0.7176	NPC91594
Intermediate Similarity	0.716	NPC90115
Intermediate Similarity	0.716	NPC9942
Intermediate Similarity	0.716	NPC217570
Intermediate Similarity	0.7159	NPC155521
Intermediate Similarity	0.7159	NPC30166
Intermediate Similarity	0.7159	NPC201852
Intermediate Similarity	0.7159	NPC87489
Intermediate Similarity	0.7158	NPC8774
Intermediate Similarity	0.7143	NPC471723
Intermediate Similarity	0.7143	NPC471468
Intermediate Similarity	0.7143	NPC274704

Drug Structure

NPD6898 OpenBabel08211710072D 33 35 0 0 1 0 0 0 0 0999 V2000 -2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 -1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7568 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.6977 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 -2.0303 -0.4898 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 0.5000 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 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 -0.9057 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 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 2 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 0 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 5.1962 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9648 -1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6339 -0.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6120 -0.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 19 2 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 8 1 0 0 0 0 6 14 3 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 20 2 0 0 0 0 11 21 2 0 0 0 0 12 13 1 0 0 0 0 12 23 2 0 0 0 0 13 24 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 1 1 1 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 22 28 1 6 0 0 0 23 27 1 0 0 0 0 24 27 1 1 0 0 0 25 29 1 1 0 0 0 26 30 1 0 0 0 0 27 5 1 1 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003221
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	410.28
ALogP	1.3008
MLogP	4.1
XLogP	4.647
HDA	3
HBD	3
Rotatable Bonds	10
TPSA	60.69
RO5 Violation	0