NPASS drugs

Drug Information

Drug ID:	NPD7158
Drug Name:	CMX-157
Molecular Formula:	C28H52N5O5P
Canonical SMILES:	CCCCCCCCCCCCCCCCOCCCOP(=O)(CO[C@@H](Cn1cnc2c1ncnc2N)C)O
Standard InCHI:	InChI=1S/C28H52N5O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-36-19-17-20-38-39(34,35)24-37-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33/h22-23,25H,3-21,24H2,1-2H3,(H,34,35)(H2,29,30,31)/t25-/m1/s1
Standard InCHIKey:	SCTJKHUUZLXJIP-RUZDIDTESA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7158

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	200
0.1-0.2	20128
0.2-0.3	7323
0.3-0.4	2591
0.4-0.5	462
0.5-0.6	63
0.6-0.7	64
0.7-0.8	48
0.8-0.85	11
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	0.8121	NPC185991
Intermediate Similarity	0.8121	NPC211025
Intermediate Similarity	0.8121	NPC85689
Intermediate Similarity	0.8079	NPC174802
Intermediate Similarity	0.8067	NPC321814
Intermediate Similarity	0.8041	NPC121222
Intermediate Similarity	0.8013	NPC212551
Intermediate Similarity	0.8013	NPC302778
Intermediate Similarity	0.8013	NPC130586
Intermediate Similarity	0.8013	NPC164952
Intermediate Similarity	0.8	NPC161224
Intermediate Similarity	0.7974	NPC226245
Intermediate Similarity	0.7931	NPC317821
Intermediate Similarity	0.7908	NPC224076
Intermediate Similarity	0.7857	NPC316618
Intermediate Similarity	0.7852	NPC309832
Intermediate Similarity	0.7785	NPC189068
Intermediate Similarity	0.7733	NPC219313
Intermediate Similarity	0.7722	NPC323091
Intermediate Similarity	0.7718	NPC107374
Intermediate Similarity	0.7718	NPC21448
Intermediate Similarity	0.7718	NPC156461
Intermediate Similarity	0.7703	NPC229974
Intermediate Similarity	0.7667	NPC164665
Intermediate Similarity	0.7622	NPC189261
Intermediate Similarity	0.7619	NPC129756
Intermediate Similarity	0.7616	NPC269827
Intermediate Similarity	0.7568	NPC209525
Intermediate Similarity	0.7568	NPC161659
Intermediate Similarity	0.7516	NPC136349
Intermediate Similarity	0.7467	NPC314152
Intermediate Similarity	0.7455	NPC313897
Intermediate Similarity	0.7455	NPC326529
Intermediate Similarity	0.7432	NPC33996
Intermediate Similarity	0.7423	NPC326082
Intermediate Similarity	0.7423	NPC290959
Intermediate Similarity	0.741	NPC319100
Intermediate Similarity	0.741	NPC324198
Intermediate Similarity	0.7405	NPC239737
Intermediate Similarity	0.7372	NPC328479
Intermediate Similarity	0.7372	NPC472816
Intermediate Similarity	0.7358	NPC195140
Intermediate Similarity	0.7355	NPC150853
Intermediate Similarity	0.7301	NPC261595
Intermediate Similarity	0.7256	NPC324033
Intermediate Similarity	0.7256	NPC321458
Intermediate Similarity	0.7251	NPC24589
Intermediate Similarity	0.717	NPC472834
Intermediate Similarity	0.7152	NPC207633
Intermediate Similarity	0.7126	NPC78941
Intermediate Similarity	0.7126	NPC282458
Intermediate Similarity	0.7091	NPC325906
Intermediate Similarity	0.7081	NPC93365
Intermediate Similarity	0.7045	NPC174114
Intermediate Similarity	0.7045	NPC87981
Intermediate Similarity	0.703	NPC324484
Intermediate Similarity	0.7029	NPC313514
Intermediate Similarity	0.7019	NPC52238
Intermediate Similarity	0.7015	NPC476564
Remote Similarity	0.6975	NPC311197
Remote Similarity	0.6975	NPC313754
Remote Similarity	0.6975	NPC54320
Remote Similarity	0.6959	NPC104011
Remote Similarity	0.6842	NPC320818
Remote Similarity	0.6818	NPC296437
Remote Similarity	0.6774	NPC470266
Remote Similarity	0.6755	NPC57279
Remote Similarity	0.6753	NPC30326
Remote Similarity	0.6731	NPC186619
Remote Similarity	0.6709	NPC317746
Remote Similarity	0.6709	NPC274384
Remote Similarity	0.6709	NPC89147
Remote Similarity	0.6688	NPC476528
Remote Similarity	0.6688	NPC476433
Remote Similarity	0.6667	NPC64705
Remote Similarity	0.6667	NPC232408
Remote Similarity	0.6646	NPC217656
Remote Similarity	0.6646	NPC476520
Remote Similarity	0.6646	NPC476013
Remote Similarity	0.6646	NPC476522
Remote Similarity	0.6646	NPC318590
Remote Similarity	0.6646	NPC251233
Remote Similarity	0.6646	NPC211820
Remote Similarity	0.6646	NPC474986
Remote Similarity	0.6643	NPC312187
Remote Similarity	0.6643	NPC4837
Remote Similarity	0.6631	NPC5802
Remote Similarity	0.6625	NPC476408
Remote Similarity	0.6623	NPC246193
Remote Similarity	0.6622	NPC248007
Remote Similarity	0.6606	NPC472833
Remote Similarity	0.6604	NPC476521
Remote Similarity	0.6604	NPC89139
Remote Similarity	0.6604	NPC177169
Remote Similarity	0.6596	NPC157821
Remote Similarity	0.6591	NPC473585
Remote Similarity	0.6578	NPC276373
Remote Similarity	0.6536	NPC265111
Remote Similarity	0.6522	NPC18335
Remote Similarity	0.6503	NPC326694
Remote Similarity	0.6488	NPC472832
Remote Similarity	0.6488	NPC18308
Remote Similarity	0.6481	NPC244700
Remote Similarity	0.6419	NPC139776
Remote Similarity	0.6412	NPC14590
Remote Similarity	0.6346	NPC262926
Remote Similarity	0.6325	NPC321052
Remote Similarity	0.6306	NPC61198
Remote Similarity	0.6299	NPC287876
Remote Similarity	0.6284	NPC327579
Remote Similarity	0.6259	NPC68938
Remote Similarity	0.6234	NPC14330
Remote Similarity	0.6232	NPC21461
Remote Similarity	0.6225	NPC109322
Remote Similarity	0.6145	NPC164845
Remote Similarity	0.6115	NPC324009
Remote Similarity	0.6078	NPC180493
Remote Similarity	0.6076	NPC319221
Remote Similarity	0.6074	NPC315642
Remote Similarity	0.6074	NPC74306
Remote Similarity	0.6066	NPC158055
Remote Similarity	0.604	NPC189314
Remote Similarity	0.6028	NPC476561
Remote Similarity	0.5944	NPC476099
Remote Similarity	0.5857	NPC107160
Remote Similarity	0.5854	NPC167285
Remote Similarity	0.5854	NPC76544
Remote Similarity	0.5854	NPC226184
Remote Similarity	0.5849	NPC160666
Remote Similarity	0.5844	NPC5707
Remote Similarity	0.5843	NPC33382
Remote Similarity	0.5825	NPC250178
Remote Similarity	0.581	NPC168702
Remote Similarity	0.581	NPC125659
Remote Similarity	0.5772	NPC256849
Remote Similarity	0.5758	NPC103388
Remote Similarity	0.5746	NPC222174
Remote Similarity	0.5733	NPC313547
Remote Similarity	0.5724	NPC476562
Remote Similarity	0.5685	NPC119133
Remote Similarity	0.5638	NPC47936
Remote Similarity	0.5618	NPC321393

Drug Structure

NPD7158 OpenBabel08211711362D 42 43 0 0 1 0 0 0 0 0999 V2000 17.3205 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4545 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5885 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 5.1962 -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 4.3301 -1.5000 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 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1230 2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 -0.8090 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 -2.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2820 1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2330 0.8601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0741 2.1473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 1.7872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 N 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 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 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 P 0 0 3 0 0 0 0 0 0 0 0 0 -7.9762 1.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4410 -0.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 36 1 0 0 0 0 19 36 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 33 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 32 2 0 0 0 0 23 33 1 0 0 0 0 24 37 1 0 0 0 0 24 39 1 0 0 0 0 25 2 1 1 0 0 0 25 37 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 33 1 0 0 0 0 29 40 1 0 0 0 0 29 41 1 0 0 0 0 34 39 1 0 0 0 0 34 42 1 0 0 0 0 35 39 2 0 0 0 0 38 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008165
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	569.37
ALogP	-5.6239
MLogP	3.33
XLogP	6.825
HDA	10
HBD	2
Rotatable Bonds	29
TPSA	144.42
RO5 Violation	2