NPASS drugs

Drug Information

Drug ID:	NPD1412
Drug Name:
Molecular Formula:	C14H22Cl2N5O12P3S
Canonical SMILES:	CCCSc1nc(N)c2c(n1)n(cn2)[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/C14H22Cl2N5O12P3S/c1-2-3-37-13-19-10(17)7-11(20-13)21(5-18-7)12-9(23)8(22)6(32-12)4-31-36(29,30)33-35(27,28)14(15,16)34(24,25)26/h5-6,8-9,12,22-23H,2-4H2,1H3,(H,27,28)(H,29,30)(H2,17,19,20)(H2,24,25,26)/t6-,8-,9-,12-/m1/s1
Standard InCHIKey:	ZLIAJZQKKBOFJR-WOUKDFQISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1412

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	598
0.1-0.2	23277
0.2-0.3	4264
0.3-0.4	2282
0.4-0.5	319
0.5-0.6	56
0.6-0.7	26
0.7-0.8	25
0.8-0.85	26
0.85-0.9	17
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
High Similarity	0.8924	NPC174802
High Similarity	0.8861	NPC130586
High Similarity	0.8861	NPC164952
High Similarity	0.8812	NPC226245
High Similarity	0.875	NPC189261
High Similarity	0.875	NPC224076
High Similarity	0.8734	NPC211025
High Similarity	0.8734	NPC161224
High Similarity	0.8734	NPC185991
High Similarity	0.8734	NPC85689
High Similarity	0.8696	NPC316618
High Similarity	0.8679	NPC321814
High Similarity	0.8625	NPC212551
High Similarity	0.8625	NPC302778
High Similarity	0.8608	NPC136349
High Similarity	0.8545	NPC323091
High Similarity	0.8544	NPC121222
Intermediate Similarity	0.8481	NPC269827
Intermediate Similarity	0.8447	NPC328479
Intermediate Similarity	0.8418	NPC189068
Intermediate Similarity	0.8365	NPC309832
Intermediate Similarity	0.8365	NPC219313
Intermediate Similarity	0.8354	NPC107374
Intermediate Similarity	0.8354	NPC156461
Intermediate Similarity	0.8354	NPC21448
Intermediate Similarity	0.8303	NPC195140
Intermediate Similarity	0.8302	NPC164665
Intermediate Similarity	0.8228	NPC229974
Intermediate Similarity	0.8228	NPC314152
Intermediate Similarity	0.815	NPC326529
Intermediate Similarity	0.8118	NPC325906
Intermediate Similarity	0.811	NPC472816
Intermediate Similarity	0.8103	NPC319100
Intermediate Similarity	0.8103	NPC324198
Intermediate Similarity	0.8101	NPC209525
Intermediate Similarity	0.8101	NPC317821
Intermediate Similarity	0.8101	NPC161659
Intermediate Similarity	0.807	NPC321458
Intermediate Similarity	0.807	NPC324033
Intermediate Similarity	0.8059	NPC324484
Intermediate Similarity	0.8024	NPC239737
Intermediate Similarity	0.8023	NPC326082
Intermediate Similarity	0.8012	NPC261595
Intermediate Similarity	0.7784	NPC207633
Intermediate Similarity	0.7702	NPC129756
Intermediate Similarity	0.7665	NPC150853
Intermediate Similarity	0.7602	NPC313754
Intermediate Similarity	0.7602	NPC311197
Intermediate Similarity	0.7602	NPC54320
Intermediate Similarity	0.7544	NPC52238
Intermediate Similarity	0.7531	NPC30326
Intermediate Similarity	0.753	NPC64705
Intermediate Similarity	0.753	NPC232408
Intermediate Similarity	0.7516	NPC320818
Intermediate Similarity	0.747	NPC317746
Intermediate Similarity	0.747	NPC177169
Intermediate Similarity	0.7423	NPC33996
Intermediate Similarity	0.741	NPC211820
Intermediate Similarity	0.741	NPC318590
Intermediate Similarity	0.741	NPC251233
Intermediate Similarity	0.7365	NPC274384
Intermediate Similarity	0.7365	NPC89147
Intermediate Similarity	0.7289	NPC186619
Intermediate Similarity	0.7251	NPC326694
Intermediate Similarity	0.7222	NPC290959
Intermediate Similarity	0.72	NPC93365
Intermediate Similarity	0.7135	NPC14590
Intermediate Similarity	0.7065	NPC313897
Remote Similarity	0.6988	NPC61198
Remote Similarity	0.6984	NPC24589
Remote Similarity	0.6971	NPC321052
Remote Similarity	0.6963	NPC282458
Remote Similarity	0.6963	NPC78941
Remote Similarity	0.6928	NPC262926
Remote Similarity	0.6766	NPC319221
Remote Similarity	0.6707	NPC324009
Remote Similarity	0.6701	NPC313514
Remote Similarity	0.6647	NPC74306
Remote Similarity	0.6647	NPC315642
Remote Similarity	0.6552	NPC276373
Remote Similarity	0.652	NPC5802
Remote Similarity	0.6488	NPC104011
Remote Similarity	0.6488	NPC157821
Remote Similarity	0.6471	NPC33382
Remote Similarity	0.6468	NPC107160
Remote Similarity	0.6436	NPC125659
Remote Similarity	0.6436	NPC168702
Remote Similarity	0.638	NPC21461
Remote Similarity	0.6368	NPC158055
Remote Similarity	0.6368	NPC222174
Remote Similarity	0.6257	NPC321393
Remote Similarity	0.6084	NPC327579
Remote Similarity	0.6073	NPC250178
Remote Similarity	0.6034	NPC57279
Remote Similarity	0.5975	NPC476564
Remote Similarity	0.592	NPC246193
Remote Similarity	0.5906	NPC248007
Remote Similarity	0.5886	NPC87981
Remote Similarity	0.5886	NPC174114
Remote Similarity	0.5877	NPC160666
Remote Similarity	0.5823	NPC324815
Remote Similarity	0.5794	NPC103388
Remote Similarity	0.5756	NPC315126
Remote Similarity	0.5756	NPC314774
Remote Similarity	0.5737	NPC472834
Remote Similarity	0.5731	NPC139776
Remote Similarity	0.5697	NPC312187
Remote Similarity	0.5697	NPC4837
Remote Similarity	0.565	NPC287876

Drug Structure

NPD1412 OpenBabel08211700192D 45 47 0 0 1 0 0 0 0 0999 V2000 0.8152 2.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 2.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 1.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 -2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -3.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5310 -1.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 -4.4071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7709 -4.0981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7389 -0.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 -3.0981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0447 0.1370 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 -1.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6899 0.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 -2.0103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 0.4460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.8412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 -2.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 -5.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 -4.6859 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 1.0000 -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 -2.3660 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 -2.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -1.3660 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 -1.5000 -0.8660 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.2321 -1.8660 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.3015 0.8061 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8978 1.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4331 -0.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 -6.1013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 -5.6804 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 1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 37 1 0 0 0 0 4 31 1 0 0 0 0 5 18 2 0 0 0 0 5 21 1 0 0 0 0 6 4 1 1 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 6 0 0 0 9 12 1 0 0 0 0 9 23 1 6 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 12 21 1 1 0 0 0 12 32 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 34 1 0 0 0 0 24 42 1 0 0 0 0 25 34 1 0 0 0 0 25 43 1 0 0 0 0 26 34 2 0 0 0 0 27 35 1 0 0 0 0 27 44 1 0 0 0 0 28 35 2 0 0 0 0 29 36 1 0 0 0 0 29 45 1 0 0 0 0 30 36 2 0 0 0 0 31 36 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016602
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5310954
ChEBI
CAS Number

Drug Properties

Molecular Weight	646.96
ALogP	-0.3468
MLogP	0.47
XLogP	-3.351
HDA	17
HBD	7
Rotatable Bonds	21
TPSA	324.63
RO5 Violation	3