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

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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

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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