NPASS drugs

Drug Information

Drug ID:	NPD7175
Drug Name:	AMG-548
Molecular Formula:	C29H27N5O
Canonical SMILES:	N[C@@H](Cc1ccccc1)CN=c1[nH]c(c2ccncc2)c(c(=O)n1C)c1ccc2c(c1)cccc2
Standard InCHI:	InChI=1S/C29H27N5O/c1-34-28(35)26(24-12-11-21-9-5-6-10-23(21)18-24)27(22-13-15-31-16-14-22)33-29(34)32-19-25(30)17-20-7-3-2-4-8-20/h2-16,18,25H,17,19,30H2,1H3,(H,32,33)/t25-/m0/s1
Standard InCHIKey:	RQVKVJIRFKVPBF-VWLOTQADSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7175

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	462
0.1-0.2	3458
0.2-0.3	11783
0.3-0.4	10690
0.4-0.5	2067
0.5-0.6	1594
0.6-0.7	788
0.7-0.8	48
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	0.7581	NPC16659
Intermediate Similarity	0.7553	NPC21429
Intermediate Similarity	0.7553	NPC467063
Intermediate Similarity	0.7527	NPC265710
Intermediate Similarity	0.7513	NPC99939
Intermediate Similarity	0.7513	NPC308931
Intermediate Similarity	0.7488	NPC6865
Intermediate Similarity	0.7488	NPC153980
Intermediate Similarity	0.7474	NPC141612
Intermediate Similarity	0.7474	NPC17273
Intermediate Similarity	0.7474	NPC135601
Intermediate Similarity	0.7438	NPC72956
Intermediate Similarity	0.738	NPC473380
Intermediate Similarity	0.738	NPC240088
Intermediate Similarity	0.7317	NPC471193
Intermediate Similarity	0.7317	NPC471194
Intermediate Similarity	0.7295	NPC471192
Intermediate Similarity	0.7273	NPC34837
Intermediate Similarity	0.7249	NPC11126
Intermediate Similarity	0.7225	NPC470205
Intermediate Similarity	0.7194	NPC216550
Intermediate Similarity	0.7188	NPC228835
Intermediate Similarity	0.7178	NPC317701
Intermediate Similarity	0.7174	NPC478184
Intermediate Similarity	0.7174	NPC478182
Intermediate Similarity	0.7151	NPC70949
Intermediate Similarity	0.7118	NPC101165
Intermediate Similarity	0.711	NPC65408
Intermediate Similarity	0.7105	NPC237188
Intermediate Similarity	0.7104	NPC56765
Intermediate Similarity	0.7104	NPC318065
Intermediate Similarity	0.7104	NPC206819
Intermediate Similarity	0.71	NPC474389
Intermediate Similarity	0.7065	NPC44773
Intermediate Similarity	0.7065	NPC215584
Intermediate Similarity	0.7062	NPC133003
Intermediate Similarity	0.7056	NPC476460
Intermediate Similarity	0.705	NPC167710
Intermediate Similarity	0.7049	NPC193740
Intermediate Similarity	0.7039	NPC116555
Intermediate Similarity	0.7027	NPC470203
Intermediate Similarity	0.7026	NPC94752
Intermediate Similarity	0.7021	NPC194411
Intermediate Similarity	0.702	NPC47190
Intermediate Similarity	0.7016	NPC284775
Intermediate Similarity	0.7011	NPC293487
Intermediate Similarity	0.7011	NPC80681
Intermediate Similarity	0.701	NPC477003
Remote Similarity	0.6995	NPC191415
Remote Similarity	0.699	NPC17059
Remote Similarity	0.6989	NPC265100
Remote Similarity	0.6985	NPC326422
Remote Similarity	0.6981	NPC477714
Remote Similarity	0.698	NPC153123
Remote Similarity	0.698	NPC474318
Remote Similarity	0.698	NPC268744
Remote Similarity	0.698	NPC220797
Remote Similarity	0.698	NPC475914
Remote Similarity	0.698	NPC201266
Remote Similarity	0.6977	NPC476817
Remote Similarity	0.6973	NPC122141
Remote Similarity	0.6973	NPC470204
Remote Similarity	0.6967	NPC470731
Remote Similarity	0.6954	NPC103119
Remote Similarity	0.6946	NPC166209
Remote Similarity	0.6946	NPC13456
Remote Similarity	0.6946	NPC77241
Remote Similarity	0.6946	NPC269203
Remote Similarity	0.6944	NPC477974
Remote Similarity	0.6943	NPC88110
Remote Similarity	0.6935	NPC225018
Remote Similarity	0.6935	NPC272458
Remote Similarity	0.6934	NPC477715
Remote Similarity	0.6927	NPC157583
Remote Similarity	0.6927	NPC467188
Remote Similarity	0.6923	NPC70406
Remote Similarity	0.6923	NPC117032
Remote Similarity	0.6919	NPC324091
Remote Similarity	0.6919	NPC41257
Remote Similarity	0.6919	NPC471322
Remote Similarity	0.6915	NPC478183
Remote Similarity	0.6915	NPC56233
Remote Similarity	0.6914	NPC251722
Remote Similarity	0.6914	NPC314102
Remote Similarity	0.6911	NPC293216
Remote Similarity	0.6911	NPC37423
Remote Similarity	0.6911	NPC275305
Remote Similarity	0.6902	NPC51054
Remote Similarity	0.69	NPC304203
Remote Similarity	0.69	NPC188821
Remote Similarity	0.69	NPC474180
Remote Similarity	0.6898	NPC90723
Remote Similarity	0.6895	NPC201634
Remote Similarity	0.6893	NPC473376
Remote Similarity	0.6891	NPC215795
Remote Similarity	0.6891	NPC176199
Remote Similarity	0.6889	NPC143872
Remote Similarity	0.6887	NPC470732
Remote Similarity	0.6872	NPC102755
Remote Similarity	0.6865	NPC167635
Remote Similarity	0.686	NPC471191
Remote Similarity	0.686	NPC282398
Remote Similarity	0.6859	NPC161861
Remote Similarity	0.6856	NPC73994
Remote Similarity	0.6856	NPC477042
Remote Similarity	0.6852	NPC312942
Remote Similarity	0.6852	NPC327095
Remote Similarity	0.6851	NPC105811
Remote Similarity	0.6849	NPC191382
Remote Similarity	0.6849	NPC56109
Remote Similarity	0.6845	NPC478185
Remote Similarity	0.6842	NPC91895
Remote Similarity	0.6839	NPC68354
Remote Similarity	0.6829	NPC300183
Remote Similarity	0.6825	NPC49217
Remote Similarity	0.6825	NPC114637
Remote Similarity	0.6823	NPC469529
Remote Similarity	0.682	NPC40455
Remote Similarity	0.6809	NPC21174
Remote Similarity	0.6809	NPC271797
Remote Similarity	0.6808	NPC147983
Remote Similarity	0.6808	NPC177996
Remote Similarity	0.6804	NPC213468
Remote Similarity	0.6793	NPC325903
Remote Similarity	0.6793	NPC251391
Remote Similarity	0.6788	NPC280852
Remote Similarity	0.6782	NPC294693
Remote Similarity	0.678	NPC169433
Remote Similarity	0.6776	NPC267811
Remote Similarity	0.6774	NPC286427
Remote Similarity	0.6772	NPC42372
Remote Similarity	0.6771	NPC477976
Remote Similarity	0.6765	NPC245244
Remote Similarity	0.6765	NPC146373
Remote Similarity	0.6765	NPC166424
Remote Similarity	0.6755	NPC194881
Remote Similarity	0.6754	NPC32534
Remote Similarity	0.6749	NPC128244
Remote Similarity	0.6745	NPC470702
Remote Similarity	0.6745	NPC473218
Remote Similarity	0.6744	NPC89490
Remote Similarity	0.674	NPC470440
Remote Similarity	0.674	NPC204141
Remote Similarity	0.6739	NPC470233
Remote Similarity	0.6738	NPC475990
Remote Similarity	0.6736	NPC139763
Remote Similarity	0.6736	NPC317054
Remote Similarity	0.6735	NPC470677
Remote Similarity	0.6731	NPC88115
Remote Similarity	0.6718	NPC248462
Remote Similarity	0.6716	NPC227582
Remote Similarity	0.6714	NPC470703
Remote Similarity	0.6712	NPC19170
Remote Similarity	0.6705	NPC475105
Remote Similarity	0.6705	NPC329896
Remote Similarity	0.6705	NPC475090
Remote Similarity	0.6703	NPC200214
Remote Similarity	0.6702	NPC63751
Remote Similarity	0.67	NPC321708
Remote Similarity	0.67	NPC157828
Remote Similarity	0.67	NPC195239
Remote Similarity	0.67	NPC255909
Remote Similarity	0.6697	NPC297862
Remote Similarity	0.6685	NPC53947
Remote Similarity	0.6684	NPC469897
Remote Similarity	0.6683	NPC471386
Remote Similarity	0.6667	NPC165495
Remote Similarity	0.6667	NPC116622
Remote Similarity	0.6667	NPC145885
Remote Similarity	0.6667	NPC83774
Remote Similarity	0.6667	NPC209362
Remote Similarity	0.6667	NPC476219
Remote Similarity	0.6667	NPC84827
Remote Similarity	0.6667	NPC59269
Remote Similarity	0.6667	NPC11445
Remote Similarity	0.6667	NPC14113
Remote Similarity	0.665	NPC74413
Remote Similarity	0.6649	NPC92796
Remote Similarity	0.6649	NPC135141
Remote Similarity	0.6648	NPC314372
Remote Similarity	0.6648	NPC73767
Remote Similarity	0.6648	NPC2823
Remote Similarity	0.6647	NPC91958
Remote Similarity	0.6647	NPC143603
Remote Similarity	0.6636	NPC54744
Remote Similarity	0.6635	NPC106757
Remote Similarity	0.6634	NPC473763
Remote Similarity	0.6634	NPC117244
Remote Similarity	0.6633	NPC12649
Remote Similarity	0.663	NPC321911
Remote Similarity	0.663	NPC123906
Remote Similarity	0.663	NPC190296
Remote Similarity	0.6621	NPC155444
Remote Similarity	0.662	NPC54981
Remote Similarity	0.6618	NPC252338
Remote Similarity	0.6617	NPC473666
Remote Similarity	0.6617	NPC213629
Remote Similarity	0.6614	NPC100104
Remote Similarity	0.6614	NPC470680
Remote Similarity	0.6613	NPC281094

Drug Structure

NPD7175 OpenBabel08211711362D 38 42 0 0 1 0 0 0 0 0999 V2000 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 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 5.1962 3.0000 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 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 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 -1.7321 -1.0000 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 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 1.7321 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 1 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 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0000 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 -0.8660 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 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 34 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 9 21 2 0 0 0 0 10 23 2 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 22 2 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 31 2 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 19 32 1 0 0 0 0 21 23 1 0 0 0 0 22 27 1 0 0 0 0 24 26 1 0 0 0 0 25 17 1 1 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 28 35 2 0 0 0 0 29 32 2 3 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 33 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010154
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	461.22
ALogP	-1.6158
MLogP	3.99
XLogP	9.243
HDA	6
HBD	2
Rotatable Bonds	8
TPSA	83.61
RO5 Violation	1