NPASS drugs

Drug Information

Drug ID:	NPD5768
Drug Name:	ATN-161
Molecular Formula:	C23H35N9O8S
Canonical SMILES:	OC[C@@H](C(=N[C@H](C(=N[C@H](C(=N)O)CC(=N)O)O)CS)O)N=C([C@H](Cc1cnc[nH]1)N=C([C@@H]1CCCN1C(=O)C)O)O
Standard InCHI:	InChI=1S/C23H35N9O8S/c1-11(34)32-4-2-3-17(32)23(40)29-14(5-12-7-26-10-27-12)20(37)30-15(8-33)21(38)31-16(9-41)22(39)28-13(19(25)36)6-18(24)35/h7,10,13-17,33,41H,2-6,8-9H2,1H3,(H2,24,35)(H2,25,36)(H,26,27)(H,28,39)(H,29,40)(H,30,37)(H,31,38)/t13-,14-,15-,16-,17-/m0/s1
Standard InCHIKey:	MMHDBUJXLOFTLC-WOYTXXSLSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5768

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	176
0.1-0.2	22129
0.2-0.3	4490
0.3-0.4	2422
0.4-0.5	1318
0.5-0.6	292
0.6-0.7	47
0.7-0.8	15
0.8-0.85	1
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	0.8344	NPC60537
Intermediate Similarity	0.7891	NPC180462
Intermediate Similarity	0.7722	NPC327477
Intermediate Similarity	0.7628	NPC286696
Intermediate Similarity	0.7628	NPC185903
Intermediate Similarity	0.7611	NPC313504
Intermediate Similarity	0.7452	NPC210947
Intermediate Similarity	0.7436	NPC237812
Intermediate Similarity	0.7436	NPC18223
Intermediate Similarity	0.7226	NPC235501
Intermediate Similarity	0.7197	NPC126634
Intermediate Similarity	0.7121	NPC238945
Intermediate Similarity	0.7117	NPC174020
Intermediate Similarity	0.7115	NPC25465
Intermediate Similarity	0.7075	NPC327613
Intermediate Similarity	0.7019	NPC470139
Remote Similarity	0.6937	NPC470140
Remote Similarity	0.6758	NPC477119
Remote Similarity	0.6687	NPC74306
Remote Similarity	0.6687	NPC315642
Remote Similarity	0.6687	NPC470138
Remote Similarity	0.6624	NPC15566
Remote Similarity	0.6599	NPC155498
Remote Similarity	0.6597	NPC201900
Remote Similarity	0.6543	NPC477118
Remote Similarity	0.6508	NPC477120
Remote Similarity	0.6463	NPC111132
Remote Similarity	0.6432	NPC69843
Remote Similarity	0.6374	NPC197068
Remote Similarity	0.6343	NPC321052
Remote Similarity	0.6325	NPC320818
Remote Similarity	0.6298	NPC472790
Remote Similarity	0.6296	NPC328924
Remote Similarity	0.6293	NPC54981
Remote Similarity	0.6262	NPC323244
Remote Similarity	0.625	NPC473646
Remote Similarity	0.6228	NPC61198
Remote Similarity	0.6216	NPC326248
Remote Similarity	0.6216	NPC187191
Remote Similarity	0.6178	NPC315126
Remote Similarity	0.6178	NPC324815
Remote Similarity	0.6178	NPC314774
Remote Similarity	0.6168	NPC262926
Remote Similarity	0.6167	NPC195140
Remote Similarity	0.6158	NPC207633
Remote Similarity	0.6146	NPC71238
Remote Similarity	0.6136	NPC326694
Remote Similarity	0.6135	NPC320968
Remote Similarity	0.6111	NPC239737
Remote Similarity	0.6092	NPC64705
Remote Similarity	0.6092	NPC232408
Remote Similarity	0.6085	NPC189261
Remote Similarity	0.6069	NPC211820
Remote Similarity	0.6069	NPC251233
Remote Similarity	0.6059	NPC30326
Remote Similarity	0.6054	NPC325906
Remote Similarity	0.6051	NPC313514
Remote Similarity	0.6041	NPC210123
Remote Similarity	0.6034	NPC177169
Remote Similarity	0.6034	NPC317746
Remote Similarity	0.6012	NPC319221
Remote Similarity	0.6	NPC470141
Remote Similarity	0.6	NPC324484
Remote Similarity	0.5987	NPC313547
Remote Similarity	0.5986	NPC9639
Remote Similarity	0.5978	NPC328479
Remote Similarity	0.5977	NPC318590
Remote Similarity	0.596	NPC273327
Remote Similarity	0.5954	NPC186619
Remote Similarity	0.5952	NPC324009
Remote Similarity	0.595	NPC477634
Remote Similarity	0.5947	NPC313897
Remote Similarity	0.5943	NPC274384
Remote Similarity	0.5943	NPC89147
Remote Similarity	0.592	NPC8590
Remote Similarity	0.5909	NPC189068
Remote Similarity	0.5899	NPC136349
Remote Similarity	0.5892	NPC14590
Remote Similarity	0.5887	NPC477633
Remote Similarity	0.5876	NPC309832
Remote Similarity	0.5876	NPC219313
Remote Similarity	0.5862	NPC473640
Remote Similarity	0.5852	NPC156461
Remote Similarity	0.5852	NPC21448
Remote Similarity	0.5852	NPC107374
Remote Similarity	0.5833	NPC100321
Remote Similarity	0.5829	NPC477419
Remote Similarity	0.5829	NPC477417
Remote Similarity	0.5825	NPC40530
Remote Similarity	0.5825	NPC155143
Remote Similarity	0.5825	NPC314281
Remote Similarity	0.5823	NPC41958
Remote Similarity	0.5819	NPC164665
Remote Similarity	0.5814	NPC235866
Remote Similarity	0.5801	NPC282531
Remote Similarity	0.5787	NPC269827
Remote Similarity	0.5778	NPC150853
Remote Similarity	0.5777	NPC475506
Remote Similarity	0.5775	NPC54744
Remote Similarity	0.5769	NPC473376
Remote Similarity	0.5753	NPC64216
Remote Similarity	0.574	NPC243319
Remote Similarity	0.5739	NPC229974
Remote Similarity	0.5738	NPC174802
Remote Similarity	0.5732	NPC470142
Remote Similarity	0.5714	NPC472816
Remote Similarity	0.5714	NPC317821
Remote Similarity	0.5701	NPC282247
Remote Similarity	0.5683	NPC164952
Remote Similarity	0.5683	NPC130586
Remote Similarity	0.5676	NPC226245
Remote Similarity	0.5676	NPC316618
Remote Similarity	0.5659	NPC85689
Remote Similarity	0.5659	NPC211025
Remote Similarity	0.5659	NPC185991
Remote Similarity	0.5654	NPC75634
Remote Similarity	0.5652	NPC63433
Remote Similarity	0.5644	NPC89987
Remote Similarity	0.5641	NPC477630
Remote Similarity	0.5641	NPC477635
Remote Similarity	0.564	NPC54420
Remote Similarity	0.5628	NPC321814
Remote Similarity	0.5625	NPC209525
Remote Similarity	0.5625	NPC161659
Remote Similarity	0.5622	NPC213629
Remote Similarity	0.5615	NPC124276
Remote Similarity	0.5602	NPC168702
Remote Similarity	0.5602	NPC125659

Drug Structure

NPD5768 OpenBabel08211708292D 52 53 0 0 1 0 0 0 0 0999 V2000 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 -1.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3009 -8.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9564 -1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 -4.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6026 -5.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6145 -0.3273 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 -3.2132 -1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6100 -7.4973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9260 -2.2953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2425 -3.5737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5807 -5.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3228 -8.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5881 -7.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 -3.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2206 -3.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2498 -5.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0138 -9.6073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2572 -8.0326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8224 -1.3055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6199 -0.2228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9408 -6.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 -2.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5733 -2.8305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8897 -4.1089 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 -2.9553 -4.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6537 -7.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8971 -6.3384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2862 -3.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 -2.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2280 -5.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 -1.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 -6.2189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0356 -9.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9482 -8.9836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 0.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 -5.6837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 -8.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8753 -6.1304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -4.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5078 -2.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5370 -4.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 -2.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9627 -6.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 17 1 0 0 0 0 4 32 1 0 0 0 0 5 12 1 0 0 0 0 6 18 1 0 0 0 0 7 12 2 0 0 0 0 7 26 1 0 0 0 0 8 33 1 0 0 0 0 9 41 1 0 0 0 0 10 26 2 0 0 0 0 10 27 1 0 0 0 0 11 32 1 0 0 0 0 11 34 2 0 0 0 0 12 27 1 0 0 0 0 13 6 1 1 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 14 5 1 6 0 0 0 14 20 1 0 0 0 0 14 29 1 0 0 0 0 15 8 1 1 0 0 0 15 21 1 0 0 0 0 15 30 1 0 0 0 0 16 9 1 1 0 0 0 16 22 1 0 0 0 0 16 31 1 0 0 0 0 17 23 1 6 0 0 0 17 32 1 0 0 0 0 18 24 2 0 0 0 0 18 35 1 0 0 0 0 19 25 2 0 0 0 0 19 36 1 0 0 0 0 20 30 2 3 0 0 0 20 37 1 0 0 0 0 21 31 2 3 0 0 0 21 38 1 0 0 0 0 22 28 2 3 0 0 0 22 39 1 0 0 0 0 23 29 2 3 0 0 0 23 40 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 27 44 1 0 0 0 0 33 45 1 0 0 0 0 35 46 1 0 0 0 0 36 47 1 0 0 0 0 37 48 1 0 0 0 0 38 49 1 0 0 0 0 39 50 1 0 0 0 0 40 51 1 0 0 0 0 41 52 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012298
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	597.23
ALogP	-2.5205
MLogP	2.01
XLogP	-1.909
HDA	17
HBD	10
Rotatable Bonds	25
TPSA	326.54
RO5 Violation	3