NPASS drugs

Drug Information

Drug ID:	NPD7988
Drug Name:	EPD-clofarabine
Molecular Formula:	C35H62ClFN5O8P
Canonical SMILES:	CCCCCCCCCCOC(COP(=O)(OC[C@H]1O[C@H]([C@H]([C@@H]1O)F)n1cnc2c1nc(Cl)nc2N)[O-])COCCCCCCCCCCCC
Standard InCHI:	InChI=1S/C35H62ClFN5O8P/c1-3-5-7-9-11-13-14-15-17-19-21-46-23-27(47-22-20-18-16-12-10-8-6-4-2)24-48-51(44,45)49-25-28-31(43)29(37)34(50-28)42-26-39-30-32(38)40-35(36)41-33(30)42/h26-29,31,34,43H,3-25H2,1-2H3,(H,44,45)(H2,38,40,41)/p-1/t27?,28-,29+,31-,34-/m1/s1
Standard InCHIKey:	OQNMJELWHSITNV-VETMKXQESA-M
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7988

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	275
0.1-0.2	15483
0.2-0.3	11362
0.3-0.4	2941
0.4-0.5	659
0.5-0.6	59
0.6-0.7	33
0.7-0.8	40
0.8-0.85	19
0.85-0.9	17
0.9-0.95	2
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	0.9073	NPC161224
High Similarity	0.9	NPC121222
High Similarity	0.8896	NPC174802
High Similarity	0.8839	NPC224076
High Similarity	0.8831	NPC164952
High Similarity	0.8831	NPC130586
High Similarity	0.8824	NPC85689
High Similarity	0.8824	NPC185991
High Similarity	0.8824	NPC211025
High Similarity	0.8782	NPC226245
High Similarity	0.8766	NPC321814
High Similarity	0.871	NPC212551
High Similarity	0.871	NPC302778
High Similarity	0.8667	NPC314152
High Similarity	0.8662	NPC316618
High Similarity	0.8562	NPC269827
High Similarity	0.8533	NPC161659
High Similarity	0.8533	NPC209525
High Similarity	0.8509	NPC323091
Intermediate Similarity	0.8497	NPC189068
Intermediate Similarity	0.8442	NPC219313
Intermediate Similarity	0.8442	NPC309832
Intermediate Similarity	0.8431	NPC156461
Intermediate Similarity	0.8431	NPC21448
Intermediate Similarity	0.8431	NPC107374
Intermediate Similarity	0.8415	NPC326082
Intermediate Similarity	0.8383	NPC189261
Intermediate Similarity	0.8377	NPC164665
Intermediate Similarity	0.8301	NPC229974
Intermediate Similarity	0.8289	NPC317821
Intermediate Similarity	0.8214	NPC326529
Intermediate Similarity	0.8166	NPC324198
Intermediate Similarity	0.8166	NPC319100
Intermediate Similarity	0.8086	NPC239737
Intermediate Similarity	0.8072	NPC261595
Intermediate Similarity	0.8063	NPC472816
Intermediate Similarity	0.8024	NPC324033
Intermediate Similarity	0.8024	NPC321458
Intermediate Similarity	0.7875	NPC136349
Intermediate Similarity	0.787	NPC290959
Intermediate Similarity	0.784	NPC207633
Intermediate Similarity	0.7791	NPC313897
Intermediate Similarity	0.7756	NPC129756
Intermediate Similarity	0.773	NPC328479
Intermediate Similarity	0.7716	NPC150853
Intermediate Similarity	0.7711	NPC195140
Intermediate Similarity	0.7697	NPC52238
Intermediate Similarity	0.7692	NPC33996
Intermediate Similarity	0.7651	NPC311197
Intermediate Similarity	0.7651	NPC54320
Intermediate Similarity	0.7651	NPC313754
Intermediate Similarity	0.7584	NPC24589
Intermediate Similarity	0.758	NPC30326
Intermediate Similarity	0.7564	NPC320818
Intermediate Similarity	0.7556	NPC282458
Intermediate Similarity	0.7556	NPC78941
Intermediate Similarity	0.7516	NPC317746
Intermediate Similarity	0.7469	NPC64705
Intermediate Similarity	0.7469	NPC232408
Intermediate Similarity	0.7453	NPC251233
Intermediate Similarity	0.7453	NPC318590
Intermediate Similarity	0.7453	NPC211820
Intermediate Similarity	0.7442	NPC325906
Intermediate Similarity	0.744	NPC93365
Intermediate Similarity	0.7438	NPC186619
Intermediate Similarity	0.7407	NPC177169
Intermediate Similarity	0.7407	NPC89147
Intermediate Similarity	0.7407	NPC274384
Intermediate Similarity	0.7384	NPC324484
Intermediate Similarity	0.7363	NPC313514
Intermediate Similarity	0.7289	NPC326694
Intermediate Similarity	0.7168	NPC14590
Intermediate Similarity	0.7083	NPC276373
Intermediate Similarity	0.7063	NPC262926
Intermediate Similarity	0.7047	NPC5802
Intermediate Similarity	0.7019	NPC61198
Intermediate Similarity	0.701	NPC157821
Intermediate Similarity	0.7	NPC321052
Remote Similarity	0.6832	NPC324009
Remote Similarity	0.679	NPC319221
Remote Similarity	0.6777	NPC21461
Remote Similarity	0.6766	NPC315642
Remote Similarity	0.6766	NPC74306
Remote Similarity	0.6682	NPC158055
Remote Similarity	0.6629	NPC472834
Remote Similarity	0.6484	NPC33382
Remote Similarity	0.6479	NPC107160
Remote Similarity	0.6448	NPC168702
Remote Similarity	0.6448	NPC125659
Remote Similarity	0.6381	NPC250178
Remote Similarity	0.6378	NPC222174
Remote Similarity	0.6325	NPC57279
Remote Similarity	0.6313	NPC160666
Remote Similarity	0.6303	NPC104011
Remote Similarity	0.6291	NPC476564
Remote Similarity	0.6264	NPC321393
Remote Similarity	0.6256	NPC103388
Remote Similarity	0.6205	NPC246193
Remote Similarity	0.62	NPC87981
Remote Similarity	0.62	NPC174114
Remote Similarity	0.6188	NPC327579
Remote Similarity	0.6149	NPC217656
Remote Similarity	0.6114	NPC89139
Remote Similarity	0.6105	NPC296437
Remote Similarity	0.6103	NPC265111
Remote Similarity	0.6069	NPC470266
Remote Similarity	0.6062	NPC473585
Remote Similarity	0.6011	NPC244700
Remote Similarity	0.6	NPC248007
Remote Similarity	0.6	NPC476528
Remote Similarity	0.6	NPC476433
Remote Similarity	0.5987	NPC312187
Remote Similarity	0.5987	NPC4837
Remote Similarity	0.5966	NPC476520
Remote Similarity	0.5966	NPC474986
Remote Similarity	0.5966	NPC476522
Remote Similarity	0.5966	NPC476013
Remote Similarity	0.5956	NPC472833
Remote Similarity	0.5955	NPC476408
Remote Similarity	0.5932	NPC476521
Remote Similarity	0.5907	NPC164845
Remote Similarity	0.586	NPC472832
Remote Similarity	0.586	NPC18308
Remote Similarity	0.5818	NPC139776
Remote Similarity	0.5769	NPC18335
Remote Similarity	0.5731	NPC287876
Remote Similarity	0.5673	NPC14330

Drug Structure

NPD7988 OpenBabel08211712032D 54 56 0 0 1 0 0 0 0 0999 V2000 10.0000 -8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -7.7942 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 10.0000 -6.9282 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 9.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -6.0622 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 7.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 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 3.0000 -3.4641 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 3.0000 -1.7321 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1996 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3147 -0.6636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3906 2.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -1.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0816 3.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7215 1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 0.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4343 3.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 3.3489 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -0.7681 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 4.4194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3041 2.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 3.8841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 2.1899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 1.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 -2.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 5 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 2.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.0055 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 -3.4417 5.3704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 4.2114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 -2.6939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 39 2 0 0 0 0 26 42 1 0 0 0 0 27 47 1 0 0 0 0 28 25 1 6 0 0 0 28 31 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 34 1 0 0 0 0 29 37 1 6 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 30 39 1 0 0 0 0 31 43 1 1 0 0 0 32 38 1 0 0 0 0 32 40 1 0 0 0 0 33 41 2 0 0 0 0 33 42 1 0 0 0 0 34 42 1 6 0 0 0 34 50 1 0 0 0 0 35 36 1 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 38 52 1 0 0 0 0 38 53 1 0 0 0 0 43 54 1 0 0 0 0 44 51 1 0 0 0 0 45 51 2 0 0 0 0 48 51 1 0 0 0 0 49 51 1 0 0 0 0 M CHG 1 44 -1 M END $$$$

External Identifiers

TTD	DIB006816
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	764.39
ALogP	-6.898
MLogP	3.55
XLogP	8.636
HDA	13
HBD	2
Rotatable Bonds	37
TPSA	185.94
RO5 Violation	3