NPASS drugs

Drug Information

Drug ID:	NPD7323
Drug Name:	AZD-8848
Molecular Formula:	C29H43N7O5
Canonical SMILES:	CCCCOc1nc(N)c2c(n1)n(CCCN(Cc1cccc(c1)CC(=O)OC)CCCN1CCOCC1)c(n2)O
Standard InCHI:	InChI=1S/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)
Standard InCHIKey:	FEFIBEHSXLKJGI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7323

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	237
0.1-0.2	1339
0.2-0.3	8719
0.3-0.4	14910
0.4-0.5	3030
0.5-0.6	2287
0.6-0.7	366
0.7-0.8	2
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	0.7248	NPC250178
Intermediate Similarity	0.7156	NPC160666
Remote Similarity	0.6985	NPC317054
Remote Similarity	0.6913	NPC158055
Remote Similarity	0.6823	NPC469975
Remote Similarity	0.6812	NPC116622
Remote Similarity	0.6798	NPC107160
Remote Similarity	0.6783	NPC21461
Remote Similarity	0.678	NPC143533
Remote Similarity	0.6748	NPC472119

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Drug Structure

NPD7323 OpenBabel08211711362D 44 47 0 0 0 0 0 0 0 0999 V2000 2.1496 4.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 4.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7969 3.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 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 -3.4641 -1.0000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 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 3.4879 2.7247 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 -4.3301 1.5000 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 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -3.4641 -3.0000 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 1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 -0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -0.8716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 0.8226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 1.3578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 N 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 -7.7942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 2.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 -0.6637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 -1.8227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 -2.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 4 16 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 22 1 0 0 0 0 9 23 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 41 1 0 0 0 0 17 40 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 24 37 2 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 26 30 1 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 27 36 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 28 41 1 0 0 0 0 29 31 2 0 0 0 0 29 36 1 0 0 0 0 29 38 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 38 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008903
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	569.33
ALogP	-2.4175
MLogP	3.33
XLogP	2.777
HDA	10
HBD	2
Rotatable Bonds	21
TPSA	141.09
RO5 Violation	1