NPASS drugs

Drug Information

Drug ID:	NPD7281
Drug Name:	Atrasentan
Molecular Formula:	C29H38N2O6
Canonical SMILES:	CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2)CCCC
Standard InCHI:	InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1
Standard InCHIKey:	MOTJMGVDPWRKOC-QPVYNBJUSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7281

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	179
0.1-0.2	948
0.2-0.3	2932
0.3-0.4	9161
0.4-0.5	3763
0.5-0.6	10943
0.6-0.7	2505
0.7-0.8	453
0.8-0.85	5
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	0.8793	NPC102760
Intermediate Similarity	0.8232	NPC230098
Intermediate Similarity	0.8056	NPC474745
Intermediate Similarity	0.8023	NPC474708
Intermediate Similarity	0.8	NPC474325
Intermediate Similarity	0.8	NPC226708
Intermediate Similarity	0.7989	NPC304675
Intermediate Similarity	0.7976	NPC475959
Intermediate Similarity	0.7966	NPC475845
Intermediate Similarity	0.7944	NPC237044
Intermediate Similarity	0.7944	NPC474470
Intermediate Similarity	0.7935	NPC169387
Intermediate Similarity	0.7935	NPC477259
Intermediate Similarity	0.7926	NPC24228
Intermediate Similarity	0.7923	NPC475981
Intermediate Similarity	0.7923	NPC474746
Intermediate Similarity	0.7914	NPC28641
Intermediate Similarity	0.7914	NPC194359
Intermediate Similarity	0.791	NPC474324
Intermediate Similarity	0.791	NPC57812
Intermediate Similarity	0.7898	NPC231198
Intermediate Similarity	0.7895	NPC210148
Intermediate Similarity	0.7895	NPC233029
Intermediate Similarity	0.7872	NPC477258
Intermediate Similarity	0.7861	NPC31311
Intermediate Similarity	0.7861	NPC234392
Intermediate Similarity	0.7861	NPC146288
Intermediate Similarity	0.7829	NPC97072
Intermediate Similarity	0.7829	NPC215829
Intermediate Similarity	0.7821	NPC164608
Intermediate Similarity	0.7809	NPC100566
Intermediate Similarity	0.7803	NPC78733
Intermediate Similarity	0.7803	NPC41178
Intermediate Similarity	0.7803	NPC138487
Intermediate Similarity	0.7803	NPC216459
Intermediate Similarity	0.7797	NPC238530
Intermediate Similarity	0.7797	NPC232514
Intermediate Similarity	0.7797	NPC276944
Intermediate Similarity	0.7796	NPC64140
Intermediate Similarity	0.7796	NPC174122
Intermediate Similarity	0.7791	NPC223124
Intermediate Similarity	0.779	NPC308267
Intermediate Similarity	0.7771	NPC111485
Intermediate Similarity	0.7765	NPC82533
Intermediate Similarity	0.7765	NPC290759
Intermediate Similarity	0.7765	NPC86469
Intermediate Similarity	0.7765	NPC266176
Intermediate Similarity	0.7765	NPC158148
Intermediate Similarity	0.7765	NPC241055
Intermediate Similarity	0.7742	NPC234069
Intermediate Similarity	0.7742	NPC471650
Intermediate Similarity	0.774	NPC320104
Intermediate Similarity	0.773	NPC116007
Intermediate Similarity	0.773	NPC83511
Intermediate Similarity	0.7709	NPC181653
Intermediate Similarity	0.7709	NPC190332
Intermediate Similarity	0.7705	NPC294790
Intermediate Similarity	0.7705	NPC118633
Intermediate Similarity	0.7705	NPC148693
Intermediate Similarity	0.7697	NPC225745
Intermediate Similarity	0.7684	NPC125924
Intermediate Similarity	0.768	NPC470739
Intermediate Similarity	0.768	NPC477640
Intermediate Similarity	0.768	NPC67978
Intermediate Similarity	0.768	NPC303581
Intermediate Similarity	0.768	NPC225597
Intermediate Similarity	0.7674	NPC223125
Intermediate Similarity	0.7667	NPC475686
Intermediate Similarity	0.7667	NPC58766
Intermediate Similarity	0.7663	NPC27887
Intermediate Similarity	0.7654	NPC476002
Intermediate Similarity	0.765	NPC32064
Intermediate Similarity	0.7632	NPC469816
Intermediate Similarity	0.7632	NPC469815
Intermediate Similarity	0.7624	NPC474475
Intermediate Similarity	0.7624	NPC311991
Intermediate Similarity	0.7619	NPC319549
Intermediate Similarity	0.7619	NPC63152
Intermediate Similarity	0.7607	NPC318862
Intermediate Similarity	0.7592	NPC149962
Intermediate Similarity	0.7592	NPC33256
Intermediate Similarity	0.759	NPC95366
Intermediate Similarity	0.759	NPC248505
Intermediate Similarity	0.7588	NPC185838
Intermediate Similarity	0.7586	NPC148898
Intermediate Similarity	0.7581	NPC116284
Intermediate Similarity	0.7581	NPC138083
Intermediate Similarity	0.7576	NPC180647
Intermediate Similarity	0.7571	NPC477080
Intermediate Similarity	0.7565	NPC123859
Intermediate Similarity	0.7565	NPC207239
Intermediate Similarity	0.756	NPC474915
Intermediate Similarity	0.756	NPC213206
Intermediate Similarity	0.756	NPC188163
Intermediate Similarity	0.756	NPC328750
Intermediate Similarity	0.7558	NPC246587
Intermediate Similarity	0.7558	NPC135538
Intermediate Similarity	0.7558	NPC476571
Intermediate Similarity	0.7558	NPC24233
Intermediate Similarity	0.7558	NPC147390
Intermediate Similarity	0.7558	NPC428
Intermediate Similarity	0.7554	NPC222524
Intermediate Similarity	0.7552	NPC144314
Intermediate Similarity	0.7551	NPC268077
Intermediate Similarity	0.7543	NPC470708
Intermediate Similarity	0.7542	NPC59567
Intermediate Similarity	0.7541	NPC2314
Intermediate Similarity	0.754	NPC276120
Intermediate Similarity	0.753	NPC145446
Intermediate Similarity	0.753	NPC137172
Intermediate Similarity	0.7526	NPC475597
Intermediate Similarity	0.7526	NPC475654
Intermediate Similarity	0.7526	NPC242728
Intermediate Similarity	0.7526	NPC473716
Intermediate Similarity	0.7514	NPC298979
Intermediate Similarity	0.7513	NPC237579
Intermediate Similarity	0.7513	NPC70290
Intermediate Similarity	0.7513	NPC14622
Intermediate Similarity	0.7513	NPC50548
Intermediate Similarity	0.7513	NPC73020
Intermediate Similarity	0.7513	NPC215098
Intermediate Similarity	0.7513	NPC46744
Intermediate Similarity	0.7513	NPC124302
Intermediate Similarity	0.75	NPC187678
Intermediate Similarity	0.75	NPC476151
Intermediate Similarity	0.75	NPC314682
Intermediate Similarity	0.75	NPC179825
Intermediate Similarity	0.75	NPC321505
Intermediate Similarity	0.75	NPC76079
Intermediate Similarity	0.75	NPC93593
Intermediate Similarity	0.75	NPC207971
Intermediate Similarity	0.75	NPC168409
Intermediate Similarity	0.75	NPC191376
Intermediate Similarity	0.7474	NPC267414
Intermediate Similarity	0.7473	NPC244554
Intermediate Similarity	0.747	NPC11147
Intermediate Similarity	0.747	NPC96406
Intermediate Similarity	0.7457	NPC7467
Intermediate Similarity	0.7449	NPC202771
Intermediate Similarity	0.7449	NPC119818
Intermediate Similarity	0.7449	NPC2173
Intermediate Similarity	0.7449	NPC328700
Intermediate Similarity	0.7444	NPC218614
Intermediate Similarity	0.7436	NPC72788
Intermediate Similarity	0.7436	NPC226652
Intermediate Similarity	0.7436	NPC314100
Intermediate Similarity	0.7436	NPC120671
Intermediate Similarity	0.7432	NPC75958
Intermediate Similarity	0.743	NPC160298
Intermediate Similarity	0.743	NPC477559
Intermediate Similarity	0.743	NPC165797
Intermediate Similarity	0.743	NPC266753
Intermediate Similarity	0.743	NPC232924
Intermediate Similarity	0.743	NPC306902
Intermediate Similarity	0.7427	NPC125852
Intermediate Similarity	0.7425	NPC7018
Intermediate Similarity	0.7423	NPC71124
Intermediate Similarity	0.7419	NPC121400
Intermediate Similarity	0.7419	NPC15919
Intermediate Similarity	0.7418	NPC210918
Intermediate Similarity	0.7414	NPC477565
Intermediate Similarity	0.7414	NPC103379
Intermediate Similarity	0.7413	NPC82541
Intermediate Similarity	0.7412	NPC282291
Intermediate Similarity	0.7412	NPC166137
Intermediate Similarity	0.741	NPC103947
Intermediate Similarity	0.741	NPC328419
Intermediate Similarity	0.741	NPC193673
Intermediate Similarity	0.741	NPC45783
Intermediate Similarity	0.741	NPC205915
Intermediate Similarity	0.741	NPC94280
Intermediate Similarity	0.741	NPC159150
Intermediate Similarity	0.7401	NPC276588
Intermediate Similarity	0.7401	NPC54379
Intermediate Similarity	0.7401	NPC278799
Intermediate Similarity	0.7401	NPC207757
Intermediate Similarity	0.7401	NPC184026
Intermediate Similarity	0.7401	NPC189266
Intermediate Similarity	0.7401	NPC193949
Intermediate Similarity	0.7401	NPC204828
Intermediate Similarity	0.7401	NPC39701
Intermediate Similarity	0.7401	NPC110416
Intermediate Similarity	0.7401	NPC172765
Intermediate Similarity	0.7401	NPC469817
Intermediate Similarity	0.7401	NPC249797
Intermediate Similarity	0.7401	NPC5238
Intermediate Similarity	0.7401	NPC169742
Intermediate Similarity	0.7401	NPC127674
Intermediate Similarity	0.7401	NPC2413
Intermediate Similarity	0.7401	NPC295691
Intermediate Similarity	0.7399	NPC210437
Intermediate Similarity	0.7399	NPC324081
Intermediate Similarity	0.7399	NPC106295
Intermediate Similarity	0.7399	NPC476144
Intermediate Similarity	0.7399	NPC51957
Intermediate Similarity	0.7399	NPC16107
Intermediate Similarity	0.7394	NPC275132
Intermediate Similarity	0.7391	NPC65403
Intermediate Similarity	0.7382	NPC82763
Intermediate Similarity	0.7381	NPC252107

Drug Structure

NPD7281 OpenBabel08211711362D 38 41 0 0 1 0 0 0 0 0999 V2000 -3.8042 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 -2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 -3.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 -2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4617 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0169 2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 -1.9563 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 1.2784 -2.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 3.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 2.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 2.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 1.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4617 2.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 3.6666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 35 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 20 2 0 0 0 0 9 12 2 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 24 1 0 0 0 0 14 30 1 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 25 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 26 1 0 0 0 0 18 31 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 22 35 1 0 0 0 0 23 21 1 6 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 30 1 0 0 0 0 26 32 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 28 20 1 6 0 0 0 28 31 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 34 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000134; DCL000296
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	159594
ChEBI
CAS Number

Drug Properties

Molecular Weight	510.27
ALogP	-2.9335
MLogP	3.77
XLogP	4.691
HDA	5
HBD	1
Rotatable Bonds	17
TPSA	88.54
RO5 Violation	1