NPASS drugs

Drug Information

Drug ID:	NPD5940
Drug Name:
Molecular Formula:	C24H28N2O3
Canonical SMILES:	CCN(C(=O)c1ccc(cc1)C1=CC2(CCNCC2)Oc2c1c(O)ccc2)CC
Standard InCHI:	InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3
Standard InCHIKey:	OPIKUXLJQFYMSC-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5940

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	207
0.1-0.2	1038
0.2-0.3	3647
0.3-0.4	8897
0.4-0.5	2836
0.5-0.6	7678
0.6-0.7	6052
0.7-0.8	533
0.8-0.85	2
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8171	NPC327005
Intermediate Similarity	0.8023	NPC99723
Intermediate Similarity	0.7625	NPC266425
Intermediate Similarity	0.7514	NPC223077
Intermediate Similarity	0.7514	NPC56887
Intermediate Similarity	0.7514	NPC193853
Intermediate Similarity	0.75	NPC288759
Intermediate Similarity	0.75	NPC38219
Intermediate Similarity	0.75	NPC15987
Intermediate Similarity	0.7487	NPC257728
Intermediate Similarity	0.7458	NPC209377
Intermediate Similarity	0.7446	NPC235194
Intermediate Similarity	0.744	NPC1534
Intermediate Similarity	0.7436	NPC257266
Intermediate Similarity	0.7425	NPC305355
Intermediate Similarity	0.7425	NPC475680
Intermediate Similarity	0.7423	NPC313112
Intermediate Similarity	0.7423	NPC301292
Intermediate Similarity	0.7421	NPC281629
Intermediate Similarity	0.7412	NPC196114
Intermediate Similarity	0.74	NPC38964
Intermediate Similarity	0.7396	NPC219915
Intermediate Similarity	0.7391	NPC115998
Intermediate Similarity	0.7391	NPC39753
Intermediate Similarity	0.7384	NPC474052
Intermediate Similarity	0.7381	NPC64908
Intermediate Similarity	0.7381	NPC156590
Intermediate Similarity	0.7381	NPC205006
Intermediate Similarity	0.7381	NPC147688
Intermediate Similarity	0.7381	NPC118840
Intermediate Similarity	0.738	NPC283207
Intermediate Similarity	0.738	NPC469437
Intermediate Similarity	0.738	NPC208890
Intermediate Similarity	0.7368	NPC110303
Intermediate Similarity	0.7368	NPC23728
Intermediate Similarity	0.736	NPC153365
Intermediate Similarity	0.7349	NPC228661
Intermediate Similarity	0.7348	NPC129578
Intermediate Similarity	0.7346	NPC137264
Intermediate Similarity	0.7337	NPC299080
Intermediate Similarity	0.7337	NPC11561
Intermediate Similarity	0.7337	NPC59739
Intermediate Similarity	0.7337	NPC78803
Intermediate Similarity	0.7337	NPC293852
Intermediate Similarity	0.7337	NPC144499
Intermediate Similarity	0.7337	NPC226636
Intermediate Similarity	0.7337	NPC217083
Intermediate Similarity	0.7337	NPC62840
Intermediate Similarity	0.7337	NPC214236
Intermediate Similarity	0.7329	NPC197425
Intermediate Similarity	0.7329	NPC187907
Intermediate Similarity	0.7327	NPC82056
Intermediate Similarity	0.7326	NPC132592
Intermediate Similarity	0.7326	NPC160821
Intermediate Similarity	0.7323	NPC197125
Intermediate Similarity	0.7321	NPC172986
Intermediate Similarity	0.7321	NPC235239
Intermediate Similarity	0.7321	NPC69769
Intermediate Similarity	0.7321	NPC261227
Intermediate Similarity	0.7321	NPC270883
Intermediate Similarity	0.7314	NPC29647
Intermediate Similarity	0.731	NPC469758
Intermediate Similarity	0.731	NPC54577
Intermediate Similarity	0.731	NPC246948
Intermediate Similarity	0.731	NPC88964
Intermediate Similarity	0.731	NPC470647
Intermediate Similarity	0.731	NPC475052
Intermediate Similarity	0.731	NPC20488
Intermediate Similarity	0.731	NPC111786
Intermediate Similarity	0.731	NPC142405
Intermediate Similarity	0.731	NPC195621
Intermediate Similarity	0.731	NPC301276
Intermediate Similarity	0.731	NPC67805
Intermediate Similarity	0.731	NPC267375
Intermediate Similarity	0.731	NPC176229
Intermediate Similarity	0.731	NPC312973
Intermediate Similarity	0.731	NPC83357
Intermediate Similarity	0.731	NPC214774
Intermediate Similarity	0.7306	NPC471031
Intermediate Similarity	0.7306	NPC469689
Intermediate Similarity	0.7299	NPC149085
Intermediate Similarity	0.7294	NPC295696
Intermediate Similarity	0.7294	NPC166138
Intermediate Similarity	0.7294	NPC106985
Intermediate Similarity	0.7294	NPC18585
Intermediate Similarity	0.7289	NPC13408
Intermediate Similarity	0.7288	NPC119649
Intermediate Similarity	0.7288	NPC235143
Intermediate Similarity	0.7288	NPC205255
Intermediate Similarity	0.7288	NPC271388
Intermediate Similarity	0.7288	NPC230956
Intermediate Similarity	0.7283	NPC309692
Intermediate Similarity	0.7278	NPC110969
Intermediate Similarity	0.7278	NPC103362
Intermediate Similarity	0.7273	NPC79328
Intermediate Similarity	0.7267	NPC201731
Intermediate Similarity	0.7267	NPC283234
Intermediate Similarity	0.7267	NPC104406
Intermediate Similarity	0.7267	NPC296998
Intermediate Similarity	0.7267	NPC237635
Intermediate Similarity	0.7267	NPC473077
Intermediate Similarity	0.7267	NPC79469
Intermediate Similarity	0.7267	NPC97716
Intermediate Similarity	0.7267	NPC24673
Intermediate Similarity	0.7262	NPC220062
Intermediate Similarity	0.7262	NPC301217
Intermediate Similarity	0.7262	NPC170812
Intermediate Similarity	0.7262	NPC96565
Intermediate Similarity	0.7262	NPC55018
Intermediate Similarity	0.7262	NPC303633
Intermediate Similarity	0.7262	NPC216978
Intermediate Similarity	0.7257	NPC142527
Intermediate Similarity	0.7254	NPC241263
Intermediate Similarity	0.7251	NPC311741
Intermediate Similarity	0.7251	NPC257236
Intermediate Similarity	0.7251	NPC209040
Intermediate Similarity	0.7251	NPC469764
Intermediate Similarity	0.7251	NPC278175
Intermediate Similarity	0.7251	NPC234629
Intermediate Similarity	0.725	NPC218323
Intermediate Similarity	0.7247	NPC80759
Intermediate Similarity	0.7247	NPC79402
Intermediate Similarity	0.7246	NPC250266
Intermediate Similarity	0.7246	NPC266597
Intermediate Similarity	0.7238	NPC474881
Intermediate Similarity	0.7235	NPC17760
Intermediate Similarity	0.7232	NPC221864
Intermediate Similarity	0.7232	NPC7393
Intermediate Similarity	0.7229	NPC239495
Intermediate Similarity	0.7229	NPC9985
Intermediate Similarity	0.7225	NPC266572
Intermediate Similarity	0.7225	NPC161191
Intermediate Similarity	0.7225	NPC6511
Intermediate Similarity	0.7225	NPC296869
Intermediate Similarity	0.7222	NPC195392
Intermediate Similarity	0.7219	NPC6407
Intermediate Similarity	0.7219	NPC110228
Intermediate Similarity	0.7219	NPC76445
Intermediate Similarity	0.7219	NPC241100
Intermediate Similarity	0.7219	NPC150522
Intermediate Similarity	0.7219	NPC129853
Intermediate Similarity	0.7219	NPC284550
Intermediate Similarity	0.7219	NPC188243
Intermediate Similarity	0.7219	NPC159275
Intermediate Similarity	0.7212	NPC57601
Intermediate Similarity	0.7209	NPC477955
Intermediate Similarity	0.7202	NPC71903
Intermediate Similarity	0.7202	NPC280284
Intermediate Similarity	0.7202	NPC124269
Intermediate Similarity	0.7202	NPC188947
Intermediate Similarity	0.7202	NPC99333
Intermediate Similarity	0.7202	NPC234933
Intermediate Similarity	0.7202	NPC201395
Intermediate Similarity	0.7195	NPC112192
Intermediate Similarity	0.7195	NPC128348
Intermediate Similarity	0.7195	NPC309717
Intermediate Similarity	0.7195	NPC189106
Intermediate Similarity	0.7195	NPC113006
Intermediate Similarity	0.7195	NPC164236
Intermediate Similarity	0.7195	NPC66384
Intermediate Similarity	0.7193	NPC68104
Intermediate Similarity	0.7193	NPC39329
Intermediate Similarity	0.7193	NPC91560
Intermediate Similarity	0.7193	NPC316816
Intermediate Similarity	0.7193	NPC221432
Intermediate Similarity	0.7193	NPC75049
Intermediate Similarity	0.7193	NPC150408
Intermediate Similarity	0.7193	NPC175504
Intermediate Similarity	0.7193	NPC169591
Intermediate Similarity	0.7193	NPC257097
Intermediate Similarity	0.7193	NPC310130
Intermediate Similarity	0.7193	NPC478086
Intermediate Similarity	0.7193	NPC214166
Intermediate Similarity	0.7193	NPC149026
Intermediate Similarity	0.7193	NPC143896
Intermediate Similarity	0.7193	NPC164980
Intermediate Similarity	0.7186	NPC473887
Intermediate Similarity	0.7186	NPC124784
Intermediate Similarity	0.7186	NPC231772
Intermediate Similarity	0.7186	NPC127447
Intermediate Similarity	0.7186	NPC234133
Intermediate Similarity	0.7186	NPC29353
Intermediate Similarity	0.7186	NPC194281
Intermediate Similarity	0.7186	NPC47815
Intermediate Similarity	0.7186	NPC240593
Intermediate Similarity	0.7176	NPC3188
Intermediate Similarity	0.7176	NPC14871
Intermediate Similarity	0.7176	NPC282300
Intermediate Similarity	0.7175	NPC275575
Intermediate Similarity	0.7169	NPC172262
Intermediate Similarity	0.7168	NPC180477
Intermediate Similarity	0.7168	NPC166757
Intermediate Similarity	0.7168	NPC140120
Intermediate Similarity	0.7168	NPC14001
Intermediate Similarity	0.7164	NPC305542
Intermediate Similarity	0.716	NPC78913
Intermediate Similarity	0.716	NPC18260
Intermediate Similarity	0.716	NPC283079
Intermediate Similarity	0.716	NPC150648
Intermediate Similarity	0.716	NPC217186

Drug Structure

NPD5940 OpenBabel08211708292D 31 34 0 0 0 0 0 0 0 0999 V2000 6.9282 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 6.0622 4.5000 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 1.7321 -2.0000 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 0.8660 -1.5000 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 3.4641 1.0000 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 4.3301 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 -0.0000 2.0000 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 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 2.5981 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 1.7321 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 -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 5.1962 3.0000 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 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 20 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 25 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 23 26 1 0 0 0 0 23 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DND000037
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46931003
ChEBI
CAS Number

Drug Properties

Molecular Weight	392.21
ALogP	-1.5297
MLogP	3.55
XLogP	4.156
HDA	3
HBD	2
Rotatable Bonds	8
TPSA	61.8
RO5 Violation	0