NPASS drugs

Drug Information

Drug ID:	NPD8149
Drug Name:	XR-9051
Molecular Formula:	C39H38N4O5
Canonical SMILES:	COc1cc2CN(CCc3ccc(cc3)NC(=O)c3cccc(c3)/C=c/3 c(O)/c(=C/c4ccccc4)/n(c3=O)C)CCc2cc1OC
Standard InCHI:	InChI=1S/C39H38N4O5/c1-42-34(22-27-8-5-4-6-9-27)38(45)41-33(39(42)46)21-28-10-7-11-30(20-28)37(44)40-32-14-12-26(13-15-32)16-18-43-19-17-29-23-35(47-2)36(48-3)24-31(29)25-43/h4-15,20-24H,16-19,25H2,1-3H3,(H,40,44)(H,41,45)/b33-21-,34-22-
Standard InCHIKey:	RTIZZWMBGKGLFO-YWQXDYITSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8149

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	306
0.1-0.2	1390
0.2-0.3	6167
0.3-0.4	6266
0.4-0.5	5477
0.5-0.6	9590
0.6-0.7	1595
0.7-0.8	99
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7895	NPC222561
Intermediate Similarity	0.7895	NPC308943
Intermediate Similarity	0.7887	NPC298449
Intermediate Similarity	0.7751	NPC473460
Intermediate Similarity	0.7729	NPC5374
Intermediate Similarity	0.7689	NPC207873
Intermediate Similarity	0.7689	NPC100573
Intermediate Similarity	0.7639	NPC55470
Intermediate Similarity	0.7635	NPC124626
Intermediate Similarity	0.763	NPC473422

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Drug Structure

NPD8149 OpenBabel08211713002D 50 55 0 0 0 0 0 0 0 0999 V2000 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7224 -0.5000 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 2.5981 -0.5000 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 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 -4.3301 -0.5000 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 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 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 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 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 -8.6603 0.0000 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 -3.4641 1.0000 0.0000 C 0 0 0 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 0.0000 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 -7.7942 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 -3.4641 0.0000 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 -4.3301 1.5000 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 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 -0.5000 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 -0.8660 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 -5.1962 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 -9.5263 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 27 2 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 30 2 0 0 0 0 12 14 1 0 0 0 0 12 26 2 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 32 2 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 43 1 0 0 0 0 19 43 1 0 0 0 0 20 28 2 0 0 0 0 20 30 1 0 0 0 0 21 28 1 0 0 0 0 21 33 2 0 0 0 0 22 27 1 0 0 0 0 22 34 2 0 0 0 0 23 29 2 0 0 0 0 23 35 1 0 0 0 0 24 31 2 0 0 0 0 24 36 1 0 0 0 0 25 31 1 0 0 0 0 25 43 1 0 0 0 0 29 31 1 0 0 0 0 30 37 1 0 0 0 0 32 40 1 0 0 0 0 33 39 1 0 0 0 0 33 41 1 0 0 0 0 34 38 1 0 0 0 0 34 42 1 0 0 0 0 35 36 2 0 0 0 0 35 47 1 0 0 0 0 36 48 1 0 0 0 0 37 40 1 0 0 0 0 37 44 2 0 0 0 0 38 41 2 0 0 0 0 38 45 1 0 0 0 0 39 42 1 0 0 0 0 39 46 2 0 0 0 0 40 49 1 0 0 0 0 45 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006881
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	642.28
ALogP	-0.7513
MLogP	4.76
XLogP	8.998
HDA	7
HBD	2
Rotatable Bonds	14
TPSA	103.7
RO5 Violation	1