NPASS drugs

Drug Information

Drug ID:	NPD7558
Drug Name:	LY-377604
Molecular Formula:	C31H32N4O4
Canonical SMILES:	O[C@@H](CNC(Cc1ccc(cc1)Oc1ccc(cn1)C(=N)O)(C)C)COc1cccc2c1c1ccccc1[nH]2
Standard InCHI:	InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1
Standard InCHIKey:	RBSGUQYXRDKPAE-QFIPXVFZSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7558

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	380
0.1-0.2	1934
0.2-0.3	9601
0.3-0.4	4214
0.4-0.5	10503
0.5-0.6	2479
0.6-0.7	1355
0.7-0.8	399
0.8-0.85	24
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	0.8517	NPC285558
Intermediate Similarity	0.8433	NPC193267
Intermediate Similarity	0.8433	NPC213530
Intermediate Similarity	0.8333	NPC110151
Intermediate Similarity	0.8303	NPC469594
Intermediate Similarity	0.8295	NPC170114
Intermediate Similarity	0.8287	NPC471080
Intermediate Similarity	0.8287	NPC469592
Intermediate Similarity	0.8249	NPC470549
Intermediate Similarity	0.8233	NPC167860
Intermediate Similarity	0.8233	NPC123976
Intermediate Similarity	0.8233	NPC11464
Intermediate Similarity	0.8203	NPC266931
Intermediate Similarity	0.8157	NPC316981
Intermediate Similarity	0.8131	NPC476106
Intermediate Similarity	0.8128	NPC288349
Intermediate Similarity	0.8113	NPC232727
Intermediate Similarity	0.8108	NPC310118
Intermediate Similarity	0.8108	NPC477532
Intermediate Similarity	0.8069	NPC284141
Intermediate Similarity	0.8048	NPC13880
Intermediate Similarity	0.8026	NPC469554
Intermediate Similarity	0.8018	NPC469589
Intermediate Similarity	0.8009	NPC473185
Intermediate Similarity	0.8	NPC470500
Intermediate Similarity	0.7991	NPC475112
Intermediate Similarity	0.7991	NPC291535
Intermediate Similarity	0.7991	NPC475085
Intermediate Similarity	0.7991	NPC78609
Intermediate Similarity	0.7982	NPC5145
Intermediate Similarity	0.7982	NPC477533
Intermediate Similarity	0.7965	NPC473183
Intermediate Similarity	0.7962	NPC251090
Intermediate Similarity	0.794	NPC217554
Intermediate Similarity	0.7931	NPC11408
Intermediate Similarity	0.7925	NPC70956
Intermediate Similarity	0.7925	NPC243834
Intermediate Similarity	0.7922	NPC295228
Intermediate Similarity	0.7904	NPC475253
Intermediate Similarity	0.789	NPC475910
Intermediate Similarity	0.7887	NPC72211
Intermediate Similarity	0.7885	NPC46580
Intermediate Similarity	0.7879	NPC473184
Intermediate Similarity	0.7867	NPC60621
Intermediate Similarity	0.7867	NPC307963
Intermediate Similarity	0.7863	NPC99891
Intermediate Similarity	0.7857	NPC473179
Intermediate Similarity	0.7828	NPC26679
Intermediate Similarity	0.7828	NPC112206
Intermediate Similarity	0.7828	NPC202605
Intermediate Similarity	0.7826	NPC477531
Intermediate Similarity	0.7826	NPC201508
Intermediate Similarity	0.7817	NPC314954
Intermediate Similarity	0.7817	NPC252251
Intermediate Similarity	0.7814	NPC19872
Intermediate Similarity	0.7803	NPC470799
Intermediate Similarity	0.7803	NPC8022
Intermediate Similarity	0.7802	NPC277351
Intermediate Similarity	0.7793	NPC70259
Intermediate Similarity	0.7792	NPC101543
Intermediate Similarity	0.7788	NPC162484
Intermediate Similarity	0.7788	NPC223427
Intermediate Similarity	0.7783	NPC208284
Intermediate Similarity	0.7783	NPC209174
Intermediate Similarity	0.7778	NPC267423
Intermediate Similarity	0.7759	NPC96584
Intermediate Similarity	0.7759	NPC255800
Intermediate Similarity	0.7748	NPC48353
Intermediate Similarity	0.7746	NPC205934
Intermediate Similarity	0.7746	NPC43787
Intermediate Similarity	0.7743	NPC132642
Intermediate Similarity	0.7742	NPC135887
Intermediate Similarity	0.7742	NPC199277
Intermediate Similarity	0.7736	NPC99666
Intermediate Similarity	0.7736	NPC324149
Intermediate Similarity	0.7733	NPC473822
Intermediate Similarity	0.7731	NPC176538
Intermediate Similarity	0.7731	NPC121772
Intermediate Similarity	0.7731	NPC329747
Intermediate Similarity	0.7725	NPC76748
Intermediate Similarity	0.771	NPC242209
Intermediate Similarity	0.77	NPC279401
Intermediate Similarity	0.77	NPC79293
Intermediate Similarity	0.77	NPC106937
Intermediate Similarity	0.7692	NPC185782
Intermediate Similarity	0.7689	NPC92111
Intermediate Similarity	0.7682	NPC193777
Intermediate Similarity	0.7682	NPC473182
Intermediate Similarity	0.7682	NPC180504
Intermediate Similarity	0.7678	NPC296527
Intermediate Similarity	0.7675	NPC118121
Intermediate Similarity	0.7675	NPC280272
Intermediate Similarity	0.7671	NPC274291
Intermediate Similarity	0.7671	NPC264166
Intermediate Similarity	0.7671	NPC16452
Intermediate Similarity	0.7671	NPC36229
Intermediate Similarity	0.7671	NPC476581
Intermediate Similarity	0.7671	NPC118832
Intermediate Similarity	0.7671	NPC165349
Intermediate Similarity	0.7671	NPC329708
Intermediate Similarity	0.7671	NPC47059
Intermediate Similarity	0.7669	NPC477861
Intermediate Similarity	0.7658	NPC290689
Intermediate Similarity	0.7656	NPC84478
Intermediate Similarity	0.7652	NPC319232
Intermediate Similarity	0.7652	NPC24370
Intermediate Similarity	0.7647	NPC470931
Intermediate Similarity	0.7627	NPC470784
Intermediate Similarity	0.7615	NPC476044
Intermediate Similarity	0.7613	NPC209769
Intermediate Similarity	0.7613	NPC201697
Intermediate Similarity	0.7607	NPC323752
Intermediate Similarity	0.7591	NPC475070
Intermediate Similarity	0.7589	NPC53069
Intermediate Similarity	0.7589	NPC296482
Intermediate Similarity	0.7589	NPC202768
Intermediate Similarity	0.7586	NPC476997
Intermediate Similarity	0.7585	NPC96890
Intermediate Similarity	0.7585	NPC184680
Intermediate Similarity	0.7581	NPC131017
Intermediate Similarity	0.7576	NPC214980
Intermediate Similarity	0.756	NPC478009
Intermediate Similarity	0.756	NPC478010
Intermediate Similarity	0.7557	NPC472111
Intermediate Similarity	0.7554	NPC326363
Intermediate Similarity	0.7554	NPC476996
Intermediate Similarity	0.7554	NPC476998
Intermediate Similarity	0.7553	NPC101350
Intermediate Similarity	0.7553	NPC470785
Intermediate Similarity	0.7545	NPC245816
Intermediate Similarity	0.7545	NPC475774
Intermediate Similarity	0.7545	NPC476138
Intermediate Similarity	0.7534	NPC31930
Intermediate Similarity	0.7534	NPC174672
Intermediate Similarity	0.7522	NPC122463
Intermediate Similarity	0.7522	NPC235076
Intermediate Similarity	0.7521	NPC63971
Intermediate Similarity	0.7521	NPC91868
Intermediate Similarity	0.752	NPC258048
Intermediate Similarity	0.752	NPC315467
Intermediate Similarity	0.7511	NPC203168
Intermediate Similarity	0.7511	NPC174049
Intermediate Similarity	0.7511	NPC470930
Intermediate Similarity	0.7511	NPC235685
Intermediate Similarity	0.7511	NPC476994
Intermediate Similarity	0.7511	NPC94157
Intermediate Similarity	0.75	NPC100079
Intermediate Similarity	0.75	NPC204446
Intermediate Similarity	0.75	NPC23614
Intermediate Similarity	0.75	NPC326634
Intermediate Similarity	0.75	NPC325976
Intermediate Similarity	0.75	NPC202503
Intermediate Similarity	0.749	NPC478006
Intermediate Similarity	0.7489	NPC152768
Intermediate Similarity	0.7489	NPC148183
Intermediate Similarity	0.7489	NPC122436
Intermediate Similarity	0.7488	NPC195268
Intermediate Similarity	0.7488	NPC133140
Intermediate Similarity	0.7478	NPC162530
Intermediate Similarity	0.7478	NPC476287
Intermediate Similarity	0.7469	NPC472434
Intermediate Similarity	0.7468	NPC473187
Intermediate Similarity	0.7458	NPC473105
Intermediate Similarity	0.7457	NPC21638
Intermediate Similarity	0.7457	NPC125597
Intermediate Similarity	0.7455	NPC174758
Intermediate Similarity	0.7453	NPC94943
Intermediate Similarity	0.7453	NPC314002
Intermediate Similarity	0.7447	NPC260434
Intermediate Similarity	0.7446	NPC470501
Intermediate Similarity	0.7443	NPC476578
Intermediate Similarity	0.7443	NPC476582
Intermediate Similarity	0.7443	NPC4071
Intermediate Similarity	0.744	NPC132385
Intermediate Similarity	0.744	NPC474409
Intermediate Similarity	0.7434	NPC171409
Intermediate Similarity	0.7434	NPC96405
Intermediate Similarity	0.7431	NPC267928
Intermediate Similarity	0.7424	NPC173080
Intermediate Similarity	0.7424	NPC264285
Intermediate Similarity	0.7422	NPC219664
Intermediate Similarity	0.7421	NPC193761
Intermediate Similarity	0.7418	NPC171171
Intermediate Similarity	0.7417	NPC81175
Intermediate Similarity	0.7412	NPC183407
Intermediate Similarity	0.7412	NPC471303
Intermediate Similarity	0.7409	NPC234197
Intermediate Similarity	0.7409	NPC11017
Intermediate Similarity	0.7409	NPC315957
Intermediate Similarity	0.7406	NPC190007
Intermediate Similarity	0.7406	NPC204717
Intermediate Similarity	0.7406	NPC62069
Intermediate Similarity	0.7403	NPC473317
Intermediate Similarity	0.7403	NPC470502
Intermediate Similarity	0.7401	NPC478074
Intermediate Similarity	0.7398	NPC314882
Intermediate Similarity	0.7391	NPC46451
Intermediate Similarity	0.7385	NPC473053
Intermediate Similarity	0.7381	NPC72980
Intermediate Similarity	0.738	NPC304926

Drug Structure

NPD7558 OpenBabel08211712022D 44 48 0 0 1 0 0 0 0 0999 V2000 4.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4192 -4.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4137 -4.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0124 -3.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0015 -3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 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 7.7942 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6002 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5947 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 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 10.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 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 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0015 -2.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9796 -1.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 8 26 1 0 0 0 0 9 27 2 0 0 0 0 10 13 1 0 0 0 0 10 20 2 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 23 2 0 0 0 0 14 23 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 21 30 1 0 0 0 0 22 18 1 1 0 0 0 22 36 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 35 1 0 0 0 0 26 29 2 0 0 0 0 26 35 1 0 0 0 0 27 29 1 0 0 0 0 27 38 1 0 0 0 0 28 33 2 0 0 0 0 28 39 1 0 0 0 0 30 32 2 0 0 0 0 30 37 1 0 0 0 0 31 34 1 0 0 0 0 32 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003999
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	524.24
ALogP	-0.8028
MLogP	3.99
XLogP	6.51
HDA	6
HBD	5
Rotatable Bonds	15
TPSA	123.48
RO5 Violation	2