NPASS drugs

Drug Information

Drug ID:	NPD1063
Drug Name:	Triciribine Phosphate
Molecular Formula:	C13H17N6O7P
Canonical SMILES:	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc2c3c1ncnc3n([nH]c2=N)C)COP(=O)(O)O
Standard InCHI:	InChI=1S/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/t6-,8-,9-,13-/m1/s1
Standard InCHIKey:	URLYINUFLXOMHP-HTVVRFAVSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1063

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	282
0.1-0.2	8695
0.2-0.3	17331
0.3-0.4	2681
0.4-0.5	1705
0.5-0.6	108
0.6-0.7	67
0.7-0.8	17
0.8-0.85	3
0.85-0.9	1
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	0.8529	NPC33382
Intermediate Similarity	0.8488	NPC222174
Intermediate Similarity	0.848	NPC168702
Intermediate Similarity	0.848	NPC125659
Intermediate Similarity	0.733	NPC212551
Intermediate Similarity	0.733	NPC302778
Intermediate Similarity	0.7278	NPC321393
Intermediate Similarity	0.7264	NPC107160
Intermediate Similarity	0.7247	NPC224076
Intermediate Similarity	0.7216	NPC211025
Intermediate Similarity	0.7216	NPC185991
Intermediate Similarity	0.7216	NPC85689
Intermediate Similarity	0.7191	NPC174802
Intermediate Similarity	0.7175	NPC321814
Intermediate Similarity	0.7135	NPC130586
Intermediate Similarity	0.7135	NPC164952
Intermediate Similarity	0.7111	NPC226245
Intermediate Similarity	0.7045	NPC121222
Intermediate Similarity	0.7022	NPC161224
Intermediate Similarity	0.7017	NPC239737
Intermediate Similarity	0.7017	NPC316618
Remote Similarity	0.6983	NPC207633
Remote Similarity	0.6932	NPC189068
Remote Similarity	0.6919	NPC323091
Remote Similarity	0.6895	NPC326529
Remote Similarity	0.6893	NPC309832
Remote Similarity	0.6893	NPC219313
Remote Similarity	0.6875	NPC21448
Remote Similarity	0.6875	NPC107374
Remote Similarity	0.6875	NPC156461
Remote Similarity	0.6859	NPC319100
Remote Similarity	0.6859	NPC189261
Remote Similarity	0.6859	NPC324198
Remote Similarity	0.6836	NPC164665
Remote Similarity	0.6798	NPC269827
Remote Similarity	0.6772	NPC326082
Remote Similarity	0.6761	NPC229974
Remote Similarity	0.6682	NPC158055
Remote Similarity	0.6648	NPC317821
Remote Similarity	0.6648	NPC161659
Remote Similarity	0.6648	NPC209525
Remote Similarity	0.6622	NPC21461
Remote Similarity	0.6612	NPC472816
Remote Similarity	0.6593	NPC150853
Remote Similarity	0.6579	NPC261595
Remote Similarity	0.6573	NPC314152
Remote Similarity	0.6545	NPC321458
Remote Similarity	0.6545	NPC324033
Remote Similarity	0.6497	NPC129756
Remote Similarity	0.642	NPC320818
Remote Similarity	0.6409	NPC89147
Remote Similarity	0.6409	NPC274384
Remote Similarity	0.6359	NPC136349
Remote Similarity	0.634	NPC319456
Remote Similarity	0.6318	NPC250178
Remote Similarity	0.6296	NPC313754
Remote Similarity	0.6296	NPC54320
Remote Similarity	0.6296	NPC311197
Remote Similarity	0.6294	NPC313897
Remote Similarity	0.6284	NPC64705
Remote Similarity	0.6284	NPC232408
Remote Similarity	0.6264	NPC211820
Remote Similarity	0.6264	NPC251233
Remote Similarity	0.6257	NPC30326
Remote Similarity	0.6257	NPC328479
Remote Similarity	0.6257	NPC33996
Remote Similarity	0.6243	NPC52238
Remote Similarity	0.6243	NPC186619
Remote Similarity	0.623	NPC317746
Remote Similarity	0.623	NPC177169
Remote Similarity	0.6225	NPC313514
Remote Similarity	0.6178	NPC195140
Remote Similarity	0.6175	NPC318590
Remote Similarity	0.6126	NPC93365
Remote Similarity	0.6121	NPC103388
Remote Similarity	0.6111	NPC314646
Remote Similarity	0.6082	NPC14590
Remote Similarity	0.6077	NPC62151
Remote Similarity	0.6071	NPC325906
Remote Similarity	0.6064	NPC326694
Remote Similarity	0.6062	NPC138018
Remote Similarity	0.6043	NPC160666
Remote Similarity	0.6033	NPC315642
Remote Similarity	0.6033	NPC74306
Remote Similarity	0.602	NPC324484
Remote Similarity	0.601	NPC290959
Remote Similarity	0.6009	NPC474767
Remote Similarity	0.6	NPC321052
Remote Similarity	0.5967	NPC61198
Remote Similarity	0.5922	NPC24589
Remote Similarity	0.5913	NPC78941
Remote Similarity	0.5913	NPC282458
Remote Similarity	0.5912	NPC262926
Remote Similarity	0.588	NPC276373
Remote Similarity	0.5853	NPC5802
Remote Similarity	0.5826	NPC157821
Remote Similarity	0.5808	NPC71079
Remote Similarity	0.5779	NPC474217
Remote Similarity	0.5769	NPC319221
Remote Similarity	0.575	NPC85918
Remote Similarity	0.5742	NPC62510
Remote Similarity	0.5738	NPC321929
Remote Similarity	0.5721	NPC292361
Remote Similarity	0.5721	NPC127730
Remote Similarity	0.5721	NPC278366
Remote Similarity	0.5714	NPC324009
Remote Similarity	0.5714	NPC89562
Remote Similarity	0.566	NPC472289
Remote Similarity	0.5652	NPC327941

Drug Structure

NPD1063 OpenBabel08201723592D 33 36 0 0 1 0 0 0 0 0999 V2000 -4.4424 -1.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 -1.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 -1.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 0.2127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9424 -0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 1.0787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6108 0.8708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9424 -2.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 -0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 -0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 -0.1237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4424 -3.5582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0995 -0.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 0.4337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 -2.6921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4424 -1.8261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -0.6237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 1.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 1.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 1.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 2.7443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 2.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 0.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 -0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2645 1.8308 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 -3.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4424 -3.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 2.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0756 2.5181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 2.0118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 3.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 5 2 0 0 0 0 2 19 1 0 0 0 0 3 25 1 0 0 0 0 4 15 2 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 3 1 1 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 6 0 0 0 9 13 1 0 0 0 0 9 21 1 6 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 19 1 1 0 0 0 13 26 1 0 0 0 0 14 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 27 1 0 0 0 0 22 32 1 0 0 0 0 23 27 1 0 0 0 0 23 33 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003468; DCL001093
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	43860
ChEBI
CAS Number

Drug Properties

Molecular Weight	400.09
ALogP	-1.8261
MLogP	1.35
XLogP	-2.944
HDA	13
HBD	6
Rotatable Bonds	9
TPSA	196.09
RO5 Violation	2