NPASS drugs

Drug Information

Drug ID:	NPD2231
Drug Name:	Emixustat Hydrochloride
Molecular Formula:	C16H25NO2.ClH
Canonical SMILES:	NCC[C@H](c1cccc(c1)OCC1CCCCC1)O.Cl
Standard InCHI:	InChI=1S/C16H25NO2.ClH/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13;/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2;1H/t16-;/m1./s1
Standard InCHIKey:	BPZWRYOUJMDQSY-PKLMIRHRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2231

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	114
0.1-0.2	793
0.2-0.3	2725
0.3-0.4	8992
0.4-0.5	4359
0.5-0.6	6888
0.6-0.7	6046
0.7-0.8	962
0.8-0.85	11
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	0.824	NPC318357
Intermediate Similarity	0.8189	NPC328267
Intermediate Similarity	0.8182	NPC26524
Intermediate Similarity	0.8074	NPC318591
Intermediate Similarity	0.8074	NPC231163
Intermediate Similarity	0.803	NPC329595
Intermediate Similarity	0.803	NPC326599
Intermediate Similarity	0.8017	NPC21890
Intermediate Similarity	0.8016	NPC263835
Intermediate Similarity	0.8016	NPC321133

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Drug Structure

NPD2231 OpenBabel08211701392D 23 23 0 0 1 0 0 0 0 0999 V2000 6.5622 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4756 -2.5123 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 9 1 6 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	263.19
ALogP	-2.3384
MLogP	2.89
XLogP	3.396
HDA	2
HBD	2
Rotatable Bonds	8
TPSA	55.48
RO5 Violation	0