NPASS drugs

Drug Information

Drug ID:	NPD5326
Drug Name:	Doconexent
Molecular Formula:	C22H32O2
Canonical SMILES:	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O
Standard InCHI:	"InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-"
Standard InCHIKey:	MBMBGCFOFBJSGT-KUBAVDMBSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5326

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	164031
0.1-0.2	42149
0.2-0.3	4262
0.3-0.4	909
0.4-0.5	265
0.5-0.6	41
0.6-0.7	37
0.7-0.8	13
0.8-0.85	0
0.85-0.9	4
0.9-0.95	0
0.95-1	5

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC143711
High Similarity	1.0	NPC611681
High Similarity	1.0	NPC260914
High Similarity	1.0	NPC517830
High Similarity	1.0	NPC537672
High Similarity	0.8846	NPC534303
High Similarity	0.8696	NPC269198
High Similarity	0.8696	NPC507017
High Similarity	0.8519	NPC567495
Intermediate Similarity	0.7419	NPC491258
Intermediate Similarity	0.7391	NPC319754
Intermediate Similarity	0.7391	NPC552021
Intermediate Similarity	0.7241	NPC324532
Intermediate Similarity	0.7241	NPC594862
Intermediate Similarity	0.7188	NPC316923
Intermediate Similarity	0.7188	NPC326499
Intermediate Similarity	0.7188	NPC322213
Intermediate Similarity	0.7188	NPC497326
Intermediate Similarity	0.7188	NPC521276
Intermediate Similarity	0.7188	NPC568878
Intermediate Similarity	0.7	NPC162181
Intermediate Similarity	0.7	NPC548862
Remote Similarity	0.68	NPC164311
Remote Similarity	0.68	NPC538362
Remote Similarity	0.6774	NPC509785
Remote Similarity	0.6774	NPC547781
Remote Similarity	0.6667	NPC580042
Remote Similarity	0.6552	NPC609565
Remote Similarity	0.6552	NPC164440
Remote Similarity	0.6552	NPC276792
Remote Similarity	0.6552	NPC491246
Remote Similarity	0.6429	NPC506153
Remote Similarity	0.6429	NPC588839
Remote Similarity	0.6389	NPC573553
Remote Similarity	0.6364	NPC328004
Remote Similarity	0.6364	NPC318290
Remote Similarity	0.6364	NPC544800
Remote Similarity	0.6364	NPC592819
Remote Similarity	0.6333	NPC536600
Remote Similarity	0.6216	NPC325242
Remote Similarity	0.6216	NPC322401
Remote Similarity	0.6216	NPC320887
Remote Similarity	0.6216	NPC317021
Remote Similarity	0.6216	NPC328117
Remote Similarity	0.6216	NPC324936
Remote Similarity	0.6216	NPC318869
Remote Similarity	0.6216	NPC514182
Remote Similarity	0.6216	NPC528100
Remote Similarity	0.6216	NPC540062
Remote Similarity	0.6176	NPC325146
Remote Similarity	0.6176	NPC585780
Remote Similarity	0.6129	NPC149821
Remote Similarity	0.6129	NPC491237
Remote Similarity	0.6129	NPC541608
Remote Similarity	0.6053	NPC320784
Remote Similarity	0.6	NPC289653
Remote Similarity	0.6	NPC320509
Remote Similarity	0.6	NPC523507
Remote Similarity	0.6	NPC557345
Remote Similarity	0.5946	NPC317095
Remote Similarity	0.5946	NPC318281
Remote Similarity	0.5946	NPC497080
Remote Similarity	0.5946	NPC593869
Remote Similarity	0.5938	NPC70387
Remote Similarity	0.5938	NPC536243
Remote Similarity	0.5938	NPC547997
Remote Similarity	0.5938	NPC570606
Remote Similarity	0.5897	NPC532699
Remote Similarity	0.5806	NPC142341
Remote Similarity	0.5806	NPC162901
Remote Similarity	0.5806	NPC502854
Remote Similarity	0.5806	NPC510890
Remote Similarity	0.5806	NPC583320
Remote Similarity	0.5758	NPC611104
Remote Similarity	0.5758	NPC88966
Remote Similarity	0.5758	NPC25417
Remote Similarity	0.5758	NPC16772
Remote Similarity	0.5758	NPC1813
Remote Similarity	0.5758	NPC512604
Remote Similarity	0.5758	NPC563245
Remote Similarity	0.5758	NPC568126
Remote Similarity	0.5758	NPC577682
Remote Similarity	0.5758	NPC607840
Remote Similarity	0.561	NPC325554
Remote Similarity	0.5517	NPC322651
Remote Similarity	0.5517	NPC545637
Remote Similarity	0.5484	NPC270782
Remote Similarity	0.5484	NPC521401
Remote Similarity	0.5484	NPC531458
Remote Similarity	0.5333	NPC563926
Remote Similarity	0.5294	NPC597014
Remote Similarity	0.5278	NPC243950
Remote Similarity	0.5278	NPC477777
Remote Similarity	0.5278	NPC498500
Remote Similarity	0.5278	NPC504316
Remote Similarity	0.5135	NPC322002
Remote Similarity	0.5135	NPC284212
Remote Similarity	0.5135	NPC323394
Remote Similarity	0.5135	NPC560858
Remote Similarity	0.5135	NPC571307

Drug Structure

NPD5326 OpenBabel08211706322D 25 24 0 0 0 0 0 0 0 0999 V2000 2.5981 -0.5000 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 0.8660 -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 -0.0000 -2.0000 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 -1.7321 -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 -0.0000 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 -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 -3.4641 3.0000 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 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 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 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001818; DIB000043; DNC013629
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	445580
ChEBI
CAS Number

Drug Properties

Molecular Weight	328.24
ALogP	2.9327
MLogP	3.66
XLogP	8.833
HDA	2
HBD	1
Rotatable Bonds	16
TPSA	37.3
RO5 Violation	2