NPASS drugs

Drug Information

Drug ID:	NPD6240
Drug Name:	Odanacatib
Molecular Formula:	C25H27F4N3O3S
Canonical SMILES:	N#CC1(CC1)N=C([C@H](CC(F)(C)C)N[C@H](C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C)O
Standard InCHI:	InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
Standard InCHIKey:	FWIVDMJALNEADT-SFTDATJTSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6240

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	184
0.1-0.2	1744
0.2-0.3	11118
0.3-0.4	13085
0.4-0.5	4184
0.5-0.6	562
0.6-0.7	12
0.7-0.8	1
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	0.7179	NPC313850
Remote Similarity	0.6291	NPC71684
Remote Similarity	0.6159	NPC311242
Remote Similarity	0.6098	NPC468984
Remote Similarity	0.6096	NPC319579
Remote Similarity	0.6058	NPC471309
Remote Similarity	0.6026	NPC254088
Remote Similarity	0.6014	NPC329430
Remote Similarity	0.6014	NPC161972
Remote Similarity	0.6014	NPC303045
Remote Similarity	0.6	NPC194857
Remote Similarity	0.6	NPC32858
Remote Similarity	0.6	NPC470877
Remote Similarity	0.5987	NPC477937
Remote Similarity	0.5976	NPC13470
Remote Similarity	0.5971	NPC317400
Remote Similarity	0.5971	NPC25565
Remote Similarity	0.596	NPC470544
Remote Similarity	0.5956	NPC159178
Remote Similarity	0.5956	NPC141139
Remote Similarity	0.5956	NPC121872
Remote Similarity	0.5956	NPC209764
Remote Similarity	0.5956	NPC74936
Remote Similarity	0.5956	NPC471307
Remote Similarity	0.5956	NPC78041
Remote Similarity	0.5931	NPC327481
Remote Similarity	0.5929	NPC475439
Remote Similarity	0.5929	NPC473501
Remote Similarity	0.5921	NPC470545
Remote Similarity	0.5912	NPC226438
Remote Similarity	0.5899	NPC108339
Remote Similarity	0.5894	NPC101139
Remote Similarity	0.5882	NPC470546
Remote Similarity	0.5875	NPC300315
Remote Similarity	0.5872	NPC286551
Remote Similarity	0.5865	NPC169016
Remote Similarity	0.5857	NPC471319
Remote Similarity	0.5857	NPC471320
Remote Similarity	0.5839	NPC172128
Remote Similarity	0.5828	NPC33742
Remote Similarity	0.5817	NPC476440
Remote Similarity	0.58	NPC474584
Remote Similarity	0.5763	NPC474791
Remote Similarity	0.5762	NPC276949
Remote Similarity	0.5762	NPC35850
Remote Similarity	0.574	NPC322878
Remote Similarity	0.5735	NPC471638
Remote Similarity	0.573	NPC248454
Remote Similarity	0.5723	NPC132636
Remote Similarity	0.5714	NPC40488
Remote Similarity	0.5714	NPC111428
Remote Similarity	0.5696	NPC35996
Remote Similarity	0.5685	NPC194390
Remote Similarity	0.5685	NPC224610
Remote Similarity	0.5685	NPC113326
Remote Similarity	0.5685	NPC88267
Remote Similarity	0.5683	NPC470926
Remote Similarity	0.5679	NPC473417
Remote Similarity	0.5672	NPC119677
Remote Similarity	0.5669	NPC273830
Remote Similarity	0.5646	NPC211551
Remote Similarity	0.5646	NPC67043
Remote Similarity	0.564	NPC105717
Remote Similarity	0.5636	NPC141050
Remote Similarity	0.5629	NPC329011
Remote Similarity	0.5629	NPC89489
Remote Similarity	0.5625	NPC101719
Remote Similarity	0.562	NPC473031
Remote Similarity	0.5618	NPC469897
Remote Similarity	0.5616	NPC202613
Remote Similarity	0.5616	NPC471317
Remote Similarity	0.5616	NPC164859
Remote Similarity	0.5612	NPC316108
Remote Similarity	0.5608	NPC163055
Remote Similarity	0.5603	NPC469330

Drug Structure

NPD6240 OpenBabel08211709092D 38 40 0 0 1 0 0 0 0 0999 V2000 4.6340 3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 2.0981 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 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.4641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 36 1 0 0 0 0 4 6 1 0 0 0 0 4 16 2 0 0 0 0 5 7 2 0 0 0 0 5 16 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 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 1 0 0 0 0 12 24 1 0 0 0 0 13 24 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 30 3 0 0 0 0 16 17 1 0 0 0 0 18 21 1 0 0 0 0 19 36 1 0 0 0 0 20 14 1 1 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 25 1 6 0 0 0 21 31 1 0 0 0 0 22 32 2 3 0 0 0 22 33 1 0 0 0 0 23 26 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 31 37 1 0 0 0 0 33 38 1 0 0 0 0 34 36 2 0 0 0 0 35 36 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000185; DCL000568
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10152654
ChEBI
CAS Number

Drug Properties

Molecular Weight	525.17
ALogP	1.6561
MLogP	3
XLogP	6.841
HDA	6
HBD	2
Rotatable Bonds	18
TPSA	110.93
RO5 Violation	1