NPASS drugs

Drug Information

Drug ID:	NPD2631
Drug Name:
Molecular Formula:	C17H25Cl2F3N5O12P3S2
Canonical SMILES:	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(C(P(=O)([O-])[O-])(Cl)Cl)[O-])[O-]
Standard InCHI:	InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/p-4/t8-,10-,11-,14-/m1/s1
Standard InCHIKey:	PAEBIVWUMLRPSK-IDTAVKCVSA-J
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2631

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	696
0.1-0.2	23409
0.2-0.3	4034
0.3-0.4	2289
0.4-0.5	315
0.5-0.6	55
0.6-0.7	27
0.7-0.8	45
0.8-0.85	20
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	0.8443	NPC174802
Intermediate Similarity	0.8409	NPC189261
Intermediate Similarity	0.8383	NPC164952
Intermediate Similarity	0.8383	NPC130586
Intermediate Similarity	0.8343	NPC226245
Intermediate Similarity	0.8294	NPC195140
Intermediate Similarity	0.8284	NPC224076
Intermediate Similarity	0.8263	NPC185991
Intermediate Similarity	0.8263	NPC211025
Intermediate Similarity	0.8263	NPC85689
Intermediate Similarity	0.8263	NPC161224
Intermediate Similarity	0.8235	NPC316618
Intermediate Similarity	0.8214	NPC321814
Intermediate Similarity	0.8214	NPC328479
Intermediate Similarity	0.8166	NPC212551
Intermediate Similarity	0.8166	NPC302778
Intermediate Similarity	0.8144	NPC136349
Intermediate Similarity	0.8103	NPC323091
Intermediate Similarity	0.8084	NPC121222
Intermediate Similarity	0.8024	NPC269827
Intermediate Similarity	0.7964	NPC189068
Intermediate Similarity	0.7919	NPC239737
Intermediate Similarity	0.7917	NPC309832
Intermediate Similarity	0.7917	NPC219313
Intermediate Similarity	0.791	NPC325906
Intermediate Similarity	0.7904	NPC21448
Intermediate Similarity	0.7904	NPC107374
Intermediate Similarity	0.7904	NPC156461
Intermediate Similarity	0.7857	NPC164665
Intermediate Similarity	0.7853	NPC324484
Intermediate Similarity	0.7845	NPC326529
Intermediate Similarity	0.7802	NPC319100
Intermediate Similarity	0.7802	NPC324198
Intermediate Similarity	0.7784	NPC229974
Intermediate Similarity	0.7784	NPC314152
Intermediate Similarity	0.7722	NPC326082
Intermediate Similarity	0.7688	NPC472816
Intermediate Similarity	0.7667	NPC321458
Intermediate Similarity	0.7667	NPC324033
Intermediate Similarity	0.7665	NPC317821
Intermediate Similarity	0.7665	NPC161659
Intermediate Similarity	0.7665	NPC209525
Intermediate Similarity	0.7611	NPC261595
Intermediate Similarity	0.7386	NPC207633
Intermediate Similarity	0.7294	NPC129756
Intermediate Similarity	0.7273	NPC150853
Intermediate Similarity	0.7241	NPC232408
Intermediate Similarity	0.7241	NPC64705
Intermediate Similarity	0.7222	NPC311197
Intermediate Similarity	0.7222	NPC54320
Intermediate Similarity	0.7222	NPC313754
Intermediate Similarity	0.7184	NPC317746
Intermediate Similarity	0.7184	NPC177169
Intermediate Similarity	0.7167	NPC52238
Intermediate Similarity	0.7135	NPC30326
Intermediate Similarity	0.7126	NPC251233
Intermediate Similarity	0.7126	NPC318590
Intermediate Similarity	0.7126	NPC211820
Intermediate Similarity	0.7118	NPC320818
Intermediate Similarity	0.709	NPC313897
Intermediate Similarity	0.7086	NPC89147
Intermediate Similarity	0.7086	NPC274384
Intermediate Similarity	0.7059	NPC290959
Intermediate Similarity	0.7035	NPC33996
Intermediate Similarity	0.7011	NPC186619
Remote Similarity	0.6973	NPC14590
Remote Similarity	0.6889	NPC326694
Remote Similarity	0.6848	NPC93365
Remote Similarity	0.6751	NPC24589
Remote Similarity	0.6734	NPC78941
Remote Similarity	0.6734	NPC282458
Remote Similarity	0.6734	NPC313514
Remote Similarity	0.6724	NPC61198
Remote Similarity	0.6721	NPC321052
Remote Similarity	0.6667	NPC262926
Remote Similarity	0.6514	NPC319221
Remote Similarity	0.65	NPC315642
Remote Similarity	0.65	NPC74306
Remote Similarity	0.6457	NPC324009
Remote Similarity	0.6437	NPC104011
Remote Similarity	0.6351	NPC276373
Remote Similarity	0.6321	NPC5802
Remote Similarity	0.6291	NPC157821
Remote Similarity	0.6283	NPC107160
Remote Similarity	0.6201	NPC21461
Remote Similarity	0.619	NPC158055
Remote Similarity	0.6173	NPC33382
Remote Similarity	0.6142	NPC125659
Remote Similarity	0.6142	NPC168702
Remote Similarity	0.608	NPC222174
Remote Similarity	0.6044	NPC250178
Remote Similarity	0.6	NPC57279
Remote Similarity	0.5969	NPC321393
Remote Similarity	0.5934	NPC324815
Remote Similarity	0.5889	NPC246193
Remote Similarity	0.5868	NPC314774
Remote Similarity	0.5868	NPC315126
Remote Similarity	0.5862	NPC327579
Remote Similarity	0.5855	NPC160666
Remote Similarity	0.5655	NPC476564
Remote Similarity	0.5631	NPC103388
Remote Similarity	0.5611	NPC248007

Drug Structure

NPD2631 OpenBabel08211702172D 47 49 0 0 1 0 0 0 0 0999 V2000 -5.2747 -7.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6495 -1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6129 -6.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9804 -2.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6348 -6.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 -4.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -1.2321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9949 -4.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 -1.8198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0981 -2.7709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9730 -4.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6859 -3.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 -2.7709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3331 -3.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6277 -1.9742 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 1.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.3708 -2.6433 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.4198 -2.9524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.2968 -1.2311 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2820 -5.6899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1859 -5.1188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6422 -3.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3550 -2.8368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 -3.5799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 -1.5108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5103 -3.5799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 5 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 -0.3660 2.3660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -1.0981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4071 -1.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.8660 -0.2321 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -4.9656 -6.9683 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.0023 -2.3015 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.2602 -5.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 -2.1799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 -3.4754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 4 44 1 0 0 0 0 5 43 1 0 0 0 0 6 37 1 0 0 0 0 7 24 2 0 0 0 0 7 27 1 0 0 0 0 8 6 1 6 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 1 0 0 0 11 14 1 0 0 0 0 11 29 1 1 0 0 0 12 23 1 0 0 0 0 12 25 1 0 0 0 0 13 26 2 0 0 0 0 13 27 1 0 0 0 0 14 27 1 6 0 0 0 14 38 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 23 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 40 1 0 0 0 0 31 40 1 0 0 0 0 32 40 2 0 0 0 0 33 41 1 0 0 0 0 34 41 2 0 0 0 0 35 42 1 0 0 0 0 36 42 2 0 0 0 0 37 42 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 M CHG 4 30 -1 31 -1 33 -1 35 -1 M END $$$$

External Identifiers

TTD	DCL000336
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10260031
ChEBI
CAS Number

Drug Properties

Molecular Weight	770.92
ALogP	-0.9656
MLogP	0.36
XLogP	-0.923
HDA	17
HBD	3
Rotatable Bonds	28
TPSA	347.26
RO5 Violation	2