NPASS drugs

Drug Information

Drug ID:	NPD1428
Drug Name:	Valtorcitabine
Molecular Formula:	C14H22N4O5
Canonical SMILES:	OC[C@@H]1O[C@@H](C[C@H]1OC(=O)[C@H](C(C)C)N)n1ccc(=N)nc1O
Standard InCHI:	InChI=1S/C14H22N4O5/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/t8-,9+,11+,12+/m1/s1
Standard InCHIKey:	VFCYZPOEGWLYRM-QCZKYFFMSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1428

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	53
0.1-0.2	2252
0.2-0.3	17824
0.3-0.4	9181
0.4-0.5	1301
0.5-0.6	241
0.6-0.7	23
0.7-0.8	15
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	0.7938	NPC229249
Intermediate Similarity	0.7879	NPC62927
Intermediate Similarity	0.7879	NPC190334
Intermediate Similarity	0.757	NPC328914
Intermediate Similarity	0.7451	NPC328806
Intermediate Similarity	0.7429	NPC329384
Intermediate Similarity	0.7383	NPC328779
Intermediate Similarity	0.7358	NPC6166
Intermediate Similarity	0.7358	NPC280946
Intermediate Similarity	0.7358	NPC226769
Intermediate Similarity	0.729	NPC90240
Intermediate Similarity	0.729	NPC120887
Intermediate Similarity	0.719	NPC245534
Intermediate Similarity	0.7109	NPC318142
Intermediate Similarity	0.7059	NPC313813
Remote Similarity	0.6729	NPC171116
Remote Similarity	0.6635	NPC106780
Remote Similarity	0.6604	NPC43246
Remote Similarity	0.6604	NPC89051
Remote Similarity	0.6535	NPC325750
Remote Similarity	0.6422	NPC315063
Remote Similarity	0.6262	NPC112842
Remote Similarity	0.6262	NPC71339
Remote Similarity	0.6239	NPC210456
Remote Similarity	0.6239	NPC163352
Remote Similarity	0.6238	NPC315806
Remote Similarity	0.6216	NPC324390
Remote Similarity	0.6195	NPC36985
Remote Similarity	0.6195	NPC17892
Remote Similarity	0.6161	NPC322594
Remote Similarity	0.6161	NPC320249
Remote Similarity	0.616	NPC259586
Remote Similarity	0.6154	NPC325902
Remote Similarity	0.614	NPC73765
Remote Similarity	0.614	NPC283698
Remote Similarity	0.6111	NPC222481
Remote Similarity	0.6111	NPC470621
Remote Similarity	0.6	NPC316244
Remote Similarity	0.5954	NPC471262
Remote Similarity	0.595	NPC166242
Remote Similarity	0.595	NPC189854
Remote Similarity	0.595	NPC322449
Remote Similarity	0.595	NPC62845
Remote Similarity	0.595	NPC92874
Remote Similarity	0.5932	NPC475758
Remote Similarity	0.5922	NPC476248
Remote Similarity	0.5917	NPC471258
Remote Similarity	0.5913	NPC324516
Remote Similarity	0.5913	NPC318166
Remote Similarity	0.5905	NPC315780
Remote Similarity	0.5902	NPC10897
Remote Similarity	0.5902	NPC329277
Remote Similarity	0.5902	NPC325900
Remote Similarity	0.5882	NPC13175
Remote Similarity	0.5882	NPC475791
Remote Similarity	0.5877	NPC327344
Remote Similarity	0.5868	NPC239705
Remote Similarity	0.5868	NPC314398
Remote Similarity	0.5868	NPC314413
Remote Similarity	0.5821	NPC471263
Remote Similarity	0.5821	NPC315058
Remote Similarity	0.581	NPC469972
Remote Similarity	0.5806	NPC155087
Remote Similarity	0.5806	NPC149843
Remote Similarity	0.5802	NPC470652
Remote Similarity	0.5789	NPC471255
Remote Similarity	0.5785	NPC475149
Remote Similarity	0.5785	NPC471097
Remote Similarity	0.5772	NPC475918
Remote Similarity	0.5772	NPC471259
Remote Similarity	0.5766	NPC325723
Remote Similarity	0.5755	NPC329077
Remote Similarity	0.5753	NPC477519
Remote Similarity	0.5746	NPC284651
Remote Similarity	0.5738	NPC471260
Remote Similarity	0.5725	NPC471261
Remote Similarity	0.5714	NPC471256
Remote Similarity	0.5693	NPC313962
Remote Similarity	0.569	NPC208537
Remote Similarity	0.569	NPC328646
Remote Similarity	0.569	NPC270005
Remote Similarity	0.5652	NPC475801
Remote Similarity	0.5652	NPC474593
Remote Similarity	0.5641	NPC216278
Remote Similarity	0.5631	NPC476285
Remote Similarity	0.5631	NPC476291
Remote Similarity	0.563	NPC470654
Remote Similarity	0.563	NPC470653
Remote Similarity	0.563	NPC470650
Remote Similarity	0.563	NPC477518
Remote Similarity	0.5616	NPC142761
Remote Similarity	0.5606	NPC469899
Remote Similarity	0.5603	NPC474576

Drug Structure

NPD1428 OpenBabel08211700192D 28 29 0 0 1 0 0 0 0 0999 V2000 -5.0255 1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4268 0.4183 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4323 0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 0.8364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9487 1.7024 0.0000 C 0 0 1 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 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8445 -0.2862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8500 -0.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2512 -1.1997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 3.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 -0.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 0.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2457 -1.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6634 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 3.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 6 19 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 1 0 0 0 9 6 1 6 0 0 0 9 22 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 5 1 6 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 12 7 1 1 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 20 2 0 0 0 0 13 23 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 19 27 1 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005598
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	326.16
ALogP	-2.1305
MLogP	2.01
XLogP	0.383
HDA	9
HBD	4
Rotatable Bonds	11
TPSA	141.46
RO5 Violation	0