NPASS drugs

Drug Information

Drug ID:	NPD6962
Drug Name:	Mk-0533
Molecular Formula:	C28H24F3NO6
Canonical SMILES:	CC[C@H](C(=O)O)Oc1cccc(c1)n1c(C)c(c2c1cc(cc2)OC(F)(F)F)C(=O)c1ccc(cc1)OC
Standard InCHI:	InChI=1S/C28H24F3NO6/c1-4-24(27(34)35)37-20-7-5-6-18(14-20)32-16(2)25(26(33)17-8-10-19(36-3)11-9-17)22-13-12-21(15-23(22)32)38-28(29,30)31/h5-15,24H,4H2,1-3H3,(H,34,35)/t24-/m1/s1
Standard InCHIKey:	STWITCBWQHTJFJ-XMMPIXPASA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6962

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	301
0.1-0.2	1508
0.2-0.3	5503
0.3-0.4	7256
0.4-0.5	7028
0.5-0.6	7925
0.6-0.7	1164
0.7-0.8	205
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	0.7936	NPC87413
Intermediate Similarity	0.7834	NPC4687
Intermediate Similarity	0.7733	NPC174760
Intermediate Similarity	0.7717	NPC39679
Intermediate Similarity	0.7702	NPC475844
Intermediate Similarity	0.7699	NPC198503
Intermediate Similarity	0.7699	NPC165964
Intermediate Similarity	0.7682	NPC473187
Intermediate Similarity	0.7679	NPC169402
Intermediate Similarity	0.7672	NPC329631
Intermediate Similarity	0.7671	NPC249583
Intermediate Similarity	0.7655	NPC150239
Intermediate Similarity	0.7589	NPC116238
Intermediate Similarity	0.7578	NPC264176
Intermediate Similarity	0.7577	NPC128115
Intermediate Similarity	0.7566	NPC247803
Intermediate Similarity	0.7522	NPC21638
Intermediate Similarity	0.7521	NPC124300
Intermediate Similarity	0.7521	NPC473105
Intermediate Similarity	0.75	NPC12344
Intermediate Similarity	0.75	NPC308137
Intermediate Similarity	0.75	NPC310211
Intermediate Similarity	0.749	NPC291609
Intermediate Similarity	0.749	NPC188400
Intermediate Similarity	0.7478	NPC3207
Intermediate Similarity	0.7446	NPC97746
Intermediate Similarity	0.744	NPC227824
Intermediate Similarity	0.7436	NPC474688
Intermediate Similarity	0.7427	NPC310618
Intermediate Similarity	0.7426	NPC6786
Intermediate Similarity	0.7425	NPC66777
Intermediate Similarity	0.7425	NPC471762
Intermediate Similarity	0.7412	NPC473041
Intermediate Similarity	0.7409	NPC295898
Intermediate Similarity	0.7406	NPC194040
Intermediate Similarity	0.7399	NPC470931
Intermediate Similarity	0.7395	NPC101350
Intermediate Similarity	0.7391	NPC280799
Intermediate Similarity	0.7387	NPC476106
Intermediate Similarity	0.7387	NPC300156
Intermediate Similarity	0.738	NPC298436
Intermediate Similarity	0.7378	NPC146418
Intermediate Similarity	0.7371	NPC179287
Intermediate Similarity	0.7358	NPC85879
Intermediate Similarity	0.7358	NPC475301
Intermediate Similarity	0.7358	NPC53255
Intermediate Similarity	0.7358	NPC326930
Intermediate Similarity	0.7353	NPC235685
Intermediate Similarity	0.7352	NPC280714
Intermediate Similarity	0.735	NPC194740
Intermediate Similarity	0.7336	NPC46561
Intermediate Similarity	0.733	NPC291535
Intermediate Similarity	0.733	NPC475112
Intermediate Similarity	0.733	NPC475085
Intermediate Similarity	0.7328	NPC13603
Intermediate Similarity	0.7325	NPC152768
Intermediate Similarity	0.7325	NPC148183
Intermediate Similarity	0.7309	NPC473833
Intermediate Similarity	0.7306	NPC72211
Intermediate Similarity	0.7304	NPC208084
Intermediate Similarity	0.7301	NPC23294
Intermediate Similarity	0.7297	NPC134848
Intermediate Similarity	0.7295	NPC270515
Intermediate Similarity	0.7289	NPC469589
Intermediate Similarity	0.7288	NPC474701
Intermediate Similarity	0.7281	NPC279401
Intermediate Similarity	0.7281	NPC79293
Intermediate Similarity	0.728	NPC184680
Intermediate Similarity	0.7277	NPC274640
Intermediate Similarity	0.7277	NPC315545
Intermediate Similarity	0.7277	NPC314297
Intermediate Similarity	0.7273	NPC472099
Intermediate Similarity	0.7269	NPC116178
Intermediate Similarity	0.7269	NPC472098
Intermediate Similarity	0.7262	NPC88923
Intermediate Similarity	0.7262	NPC315634
Intermediate Similarity	0.7262	NPC100734
Intermediate Similarity	0.7261	NPC99891
Intermediate Similarity	0.7261	NPC184408
Intermediate Similarity	0.726	NPC243834
Intermediate Similarity	0.726	NPC70956
Intermediate Similarity	0.7257	NPC474192
Intermediate Similarity	0.7257	NPC269367
Intermediate Similarity	0.7257	NPC303951
Intermediate Similarity	0.7257	NPC470020
Intermediate Similarity	0.7257	NPC475720
Intermediate Similarity	0.7253	NPC122436
Intermediate Similarity	0.7251	NPC328928
Intermediate Similarity	0.725	NPC470785
Intermediate Similarity	0.725	NPC474183
Intermediate Similarity	0.724	NPC11017
Intermediate Similarity	0.7237	NPC217903
Intermediate Similarity	0.7237	NPC236668
Intermediate Similarity	0.7236	NPC473188
Intermediate Similarity	0.7232	NPC472287
Intermediate Similarity	0.7232	NPC313796
Intermediate Similarity	0.7232	NPC314855
Intermediate Similarity	0.7232	NPC45190
Intermediate Similarity	0.7232	NPC313345
Intermediate Similarity	0.7232	NPC472286
Intermediate Similarity	0.7232	NPC315638
Intermediate Similarity	0.7229	NPC258048
Intermediate Similarity	0.7224	NPC91868
Intermediate Similarity	0.7224	NPC63971
Intermediate Similarity	0.7222	NPC132385
Intermediate Similarity	0.7222	NPC473449
Intermediate Similarity	0.722	NPC317572
Intermediate Similarity	0.7218	NPC303374
Intermediate Similarity	0.7215	NPC260434
Intermediate Similarity	0.7215	NPC217176
Intermediate Similarity	0.7215	NPC70259
Intermediate Similarity	0.721	NPC144452
Intermediate Similarity	0.7205	NPC146976
Intermediate Similarity	0.72	NPC193238
Intermediate Similarity	0.72	NPC129897
Intermediate Similarity	0.72	NPC321428
Intermediate Similarity	0.7198	NPC469439
Intermediate Similarity	0.719	NPC84347
Intermediate Similarity	0.7184	NPC475315
Intermediate Similarity	0.7184	NPC324619
Intermediate Similarity	0.7181	NPC314834
Intermediate Similarity	0.7178	NPC470784
Intermediate Similarity	0.7175	NPC199277
Intermediate Similarity	0.7175	NPC135887
Intermediate Similarity	0.7174	NPC330009
Intermediate Similarity	0.7171	NPC89549
Intermediate Similarity	0.7169	NPC205934
Intermediate Similarity	0.7169	NPC43787
Intermediate Similarity	0.7168	NPC210828
Intermediate Similarity	0.7168	NPC86834
Intermediate Similarity	0.7167	NPC60621
Intermediate Similarity	0.7166	NPC67401
Intermediate Similarity	0.7162	NPC321166
Intermediate Similarity	0.7162	NPC39500
Intermediate Similarity	0.7161	NPC478078
Intermediate Similarity	0.7155	NPC74360
Intermediate Similarity	0.7155	NPC172222
Intermediate Similarity	0.7149	NPC102008
Intermediate Similarity	0.7143	NPC58209
Intermediate Similarity	0.7143	NPC475533
Intermediate Similarity	0.7143	NPC162484
Intermediate Similarity	0.7131	NPC246381
Intermediate Similarity	0.713	NPC16066
Intermediate Similarity	0.7125	NPC253675
Intermediate Similarity	0.7124	NPC323969
Intermediate Similarity	0.7124	NPC198160
Intermediate Similarity	0.7124	NPC183777
Intermediate Similarity	0.7112	NPC303658
Intermediate Similarity	0.7111	NPC314648
Intermediate Similarity	0.7106	NPC51388
Intermediate Similarity	0.7103	NPC191489
Intermediate Similarity	0.7102	NPC208522
Intermediate Similarity	0.71	NPC74969
Intermediate Similarity	0.7094	NPC477532
Intermediate Similarity	0.7089	NPC74575
Intermediate Similarity	0.7087	NPC469592
Intermediate Similarity	0.7087	NPC471080
Intermediate Similarity	0.7083	NPC323752
Intermediate Similarity	0.7083	NPC204385
Intermediate Similarity	0.7083	NPC323198
Intermediate Similarity	0.7078	NPC475816
Intermediate Similarity	0.7078	NPC168922
Intermediate Similarity	0.7075	NPC283152
Intermediate Similarity	0.7074	NPC220337
Intermediate Similarity	0.707	NPC62069
Intermediate Similarity	0.7069	NPC312645
Intermediate Similarity	0.7064	NPC220851
Intermediate Similarity	0.7063	NPC284685
Intermediate Similarity	0.7063	NPC216369
Intermediate Similarity	0.7061	NPC174758
Intermediate Similarity	0.7056	NPC118228
Intermediate Similarity	0.7054	NPC267423
Intermediate Similarity	0.7052	NPC318068
Intermediate Similarity	0.7052	NPC472589
Intermediate Similarity	0.7051	NPC477533
Intermediate Similarity	0.7051	NPC225279
Intermediate Similarity	0.7047	NPC471978
Intermediate Similarity	0.7045	NPC1608
Intermediate Similarity	0.7043	NPC48353
Intermediate Similarity	0.7043	NPC219087
Intermediate Similarity	0.7042	NPC49547
Intermediate Similarity	0.704	NPC244543
Intermediate Similarity	0.704	NPC329982
Intermediate Similarity	0.704	NPC472588
Intermediate Similarity	0.7039	NPC96321
Intermediate Similarity	0.7039	NPC469594
Intermediate Similarity	0.7034	NPC314633
Intermediate Similarity	0.7031	NPC471979
Intermediate Similarity	0.7021	NPC329830
Intermediate Similarity	0.7019	NPC299582
Intermediate Similarity	0.7018	NPC475910
Intermediate Similarity	0.7017	NPC157931
Intermediate Similarity	0.7014	NPC191310
Intermediate Similarity	0.7013	NPC74562
Intermediate Similarity	0.7013	NPC151781
Intermediate Similarity	0.7013	NPC316181
Intermediate Similarity	0.7012	NPC284888
Intermediate Similarity	0.7012	NPC22481
Intermediate Similarity	0.7011	NPC195788
Intermediate Similarity	0.7011	NPC237901

Drug Structure

NPD6962 OpenBabel08211711352D 39 42 0 0 1 0 0 0 0 0999 V2000 5.5604 0.2864 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 -6.7788 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8383 2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 2.5602 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 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 1.3044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 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 4.7469 2.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 4.3883 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2191 4.6973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 2.9761 0.0000 F 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 -2.4487 -1.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7414 2.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 3.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 1.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1646 1.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 3.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 3.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 16 1 0 0 0 0 3 36 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 18 1 0 0 0 0 7 20 2 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 25 2 0 0 0 0 16 32 1 0 0 0 0 17 26 1 0 0 0 0 18 32 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 32 1 0 0 0 0 24 4 1 1 0 0 0 24 27 1 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 26 33 2 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 38 1 0 0 0 0 35 39 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	527.16
ALogP	1.4339
MLogP	3.44
XLogP	7.108
HDA	4
HBD	1
Rotatable Bonds	17
TPSA	86.47
RO5 Violation	1