NPASS drugs

Drug Information

Drug ID:	NPD1555
Drug Name:	INP-341
Molecular Formula:	C15H13ClN2O4
Canonical SMILES:	Oc1ccc(c(c1)O)C(=N/N=C/c1cc(Cl)cc(c1O)C)O
Standard InCHI:	InChI=1S/C15H13ClN2O4/c1-8-4-10(16)5-9(14(8)21)7-17-18-15(22)12-3-2-11(19)6-13(12)20/h2-7,19-21H,1H3,(H,18,22)/b17-7+
Standard InCHIKey:	BZJWEAXPNLNVDX-REZTVBANSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1555

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	154
0.1-0.2	1506
0.2-0.3	6444
0.3-0.4	7462
0.4-0.5	5505
0.5-0.6	8265
0.6-0.7	1525
0.7-0.8	29
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7578	NPC63698
Intermediate Similarity	0.7578	NPC61885
Intermediate Similarity	0.7481	NPC43525
Intermediate Similarity	0.7405	NPC165770
Intermediate Similarity	0.7405	NPC4493
Intermediate Similarity	0.7405	NPC225679
Intermediate Similarity	0.7405	NPC476632
Intermediate Similarity	0.7402	NPC119860
Intermediate Similarity	0.7344	NPC292452
Intermediate Similarity	0.7344	NPC474839
Intermediate Similarity	0.7293	NPC117846
Intermediate Similarity	0.7287	NPC248904
Intermediate Similarity	0.7239	NPC107240
Intermediate Similarity	0.7222	NPC80027
Intermediate Similarity	0.7197	NPC475018
Intermediate Similarity	0.7176	NPC153690
Intermediate Similarity	0.7132	NPC30506
Intermediate Similarity	0.7132	NPC102216
Intermediate Similarity	0.709	NPC166995
Intermediate Similarity	0.708	NPC277588
Intermediate Similarity	0.705	NPC223451
Intermediate Similarity	0.7045	NPC174981
Intermediate Similarity	0.7031	NPC161571
Intermediate Similarity	0.7031	NPC275053
Intermediate Similarity	0.7031	NPC248573
Intermediate Similarity	0.7029	NPC131118
Intermediate Similarity	0.7015	NPC227553
Intermediate Similarity	0.7008	NPC315921
Intermediate Similarity	0.7	NPC24125
Remote Similarity	0.6992	NPC33728
Remote Similarity	0.6992	NPC202647
Remote Similarity	0.6992	NPC19808
Remote Similarity	0.6978	NPC191866
Remote Similarity	0.6977	NPC100340
Remote Similarity	0.6977	NPC143659
Remote Similarity	0.695	NPC42644
Remote Similarity	0.695	NPC237667
Remote Similarity	0.695	NPC476633
Remote Similarity	0.694	NPC224870
Remote Similarity	0.694	NPC43411
Remote Similarity	0.6918	NPC185313
Remote Similarity	0.6906	NPC144343
Remote Similarity	0.6905	NPC128062
Remote Similarity	0.6901	NPC474498
Remote Similarity	0.6901	NPC122175
Remote Similarity	0.6897	NPC26576
Remote Similarity	0.6894	NPC39664
Remote Similarity	0.6894	NPC118286
Remote Similarity	0.6894	NPC470700
Remote Similarity	0.6894	NPC302681
Remote Similarity	0.6894	NPC39097
Remote Similarity	0.6894	NPC109691
Remote Similarity	0.6889	NPC224527
Remote Similarity	0.6889	NPC268032
Remote Similarity	0.6884	NPC54507
Remote Similarity	0.6884	NPC229147
Remote Similarity	0.6884	NPC85292
Remote Similarity	0.6884	NPC203113
Remote Similarity	0.688	NPC204210
Remote Similarity	0.6879	NPC284078
Remote Similarity	0.6875	NPC291789
Remote Similarity	0.687	NPC241891
Remote Similarity	0.6853	NPC53567
Remote Similarity	0.6842	NPC54844
Remote Similarity	0.6835	NPC470760
Remote Similarity	0.6818	NPC219286
Remote Similarity	0.6818	NPC99557
Remote Similarity	0.6818	NPC246056
Remote Similarity	0.6818	NPC138942
Remote Similarity	0.6818	NPC134829
Remote Similarity	0.6812	NPC246760
Remote Similarity	0.6812	NPC84999
Remote Similarity	0.6812	NPC464
Remote Similarity	0.6812	NPC185541
Remote Similarity	0.6806	NPC33402
Remote Similarity	0.6806	NPC159132
Remote Similarity	0.6806	NPC174729
Remote Similarity	0.6794	NPC168829
Remote Similarity	0.6791	NPC24101
Remote Similarity	0.6791	NPC95344
Remote Similarity	0.6791	NPC58427
Remote Similarity	0.6791	NPC187958
Remote Similarity	0.6791	NPC96224
Remote Similarity	0.6791	NPC114392
Remote Similarity	0.6791	NPC34864
Remote Similarity	0.6791	NPC105727
Remote Similarity	0.6788	NPC261343
Remote Similarity	0.6788	NPC23804
Remote Similarity	0.6788	NPC263753
Remote Similarity	0.6763	NPC115808
Remote Similarity	0.6759	NPC102540
Remote Similarity	0.6759	NPC188022
Remote Similarity	0.6759	NPC285040
Remote Similarity	0.6759	NPC17809
Remote Similarity	0.6759	NPC103420
Remote Similarity	0.6746	NPC45040
Remote Similarity	0.6744	NPC107619
Remote Similarity	0.6742	NPC227458
Remote Similarity	0.6742	NPC288411
Remote Similarity	0.6742	NPC218879
Remote Similarity	0.6742	NPC244513
Remote Similarity	0.6739	NPC12656
Remote Similarity	0.6739	NPC473137
Remote Similarity	0.6739	NPC249270
Remote Similarity	0.6738	NPC217174
Remote Similarity	0.672	NPC70436
Remote Similarity	0.6719	NPC8392
Remote Similarity	0.6719	NPC26244
Remote Similarity	0.6716	NPC176527
Remote Similarity	0.6716	NPC158253
Remote Similarity	0.6716	NPC204901
Remote Similarity	0.6716	NPC232523
Remote Similarity	0.6714	NPC38458
Remote Similarity	0.6714	NPC311737
Remote Similarity	0.6712	NPC267846
Remote Similarity	0.6712	NPC111723
Remote Similarity	0.6712	NPC91204
Remote Similarity	0.6712	NPC237517
Remote Similarity	0.6712	NPC276212
Remote Similarity	0.6692	NPC128723
Remote Similarity	0.6692	NPC37802
Remote Similarity	0.6691	NPC808
Remote Similarity	0.6691	NPC37302
Remote Similarity	0.6691	NPC474149
Remote Similarity	0.6691	NPC472893
Remote Similarity	0.669	NPC106914
Remote Similarity	0.669	NPC246648
Remote Similarity	0.669	NPC86502
Remote Similarity	0.669	NPC472071
Remote Similarity	0.669	NPC69006
Remote Similarity	0.669	NPC224342
Remote Similarity	0.669	NPC134195
Remote Similarity	0.669	NPC159525
Remote Similarity	0.669	NPC197351
Remote Similarity	0.6689	NPC246991
Remote Similarity	0.6687	NPC208280
Remote Similarity	0.6667	NPC302219
Remote Similarity	0.6667	NPC249828
Remote Similarity	0.6667	NPC116513
Remote Similarity	0.6667	NPC106396
Remote Similarity	0.6667	NPC85479
Remote Similarity	0.6667	NPC190043
Remote Similarity	0.6667	NPC105157
Remote Similarity	0.6667	NPC168303
Remote Similarity	0.6667	NPC23126
Remote Similarity	0.6667	NPC71002
Remote Similarity	0.6667	NPC94351
Remote Similarity	0.6667	NPC103356
Remote Similarity	0.6667	NPC169250
Remote Similarity	0.6667	NPC98200
Remote Similarity	0.6667	NPC72158
Remote Similarity	0.6667	NPC178902
Remote Similarity	0.6667	NPC32715
Remote Similarity	0.6667	NPC266689
Remote Similarity	0.6667	NPC477839
Remote Similarity	0.6667	NPC146096
Remote Similarity	0.6667	NPC313030
Remote Similarity	0.6667	NPC146798
Remote Similarity	0.6667	NPC100067
Remote Similarity	0.6667	NPC30501
Remote Similarity	0.6667	NPC162612
Remote Similarity	0.6667	NPC24404
Remote Similarity	0.6667	NPC222522
Remote Similarity	0.6667	NPC53051
Remote Similarity	0.6667	NPC98254
Remote Similarity	0.6667	NPC242342
Remote Similarity	0.6667	NPC473388
Remote Similarity	0.6644	NPC105031
Remote Similarity	0.6643	NPC141090
Remote Similarity	0.6643	NPC82963
Remote Similarity	0.6643	NPC261973
Remote Similarity	0.6643	NPC150624
Remote Similarity	0.6642	NPC296920
Remote Similarity	0.6642	NPC231705
Remote Similarity	0.6642	NPC12640
Remote Similarity	0.6642	NPC54765
Remote Similarity	0.6642	NPC90520
Remote Similarity	0.6642	NPC201662
Remote Similarity	0.6642	NPC99836
Remote Similarity	0.6642	NPC271274
Remote Similarity	0.6642	NPC151537
Remote Similarity	0.6641	NPC151715
Remote Similarity	0.6641	NPC10588
Remote Similarity	0.6641	NPC166761
Remote Similarity	0.6622	NPC274717
Remote Similarity	0.6622	NPC38664
Remote Similarity	0.6622	NPC473017
Remote Similarity	0.6622	NPC21305
Remote Similarity	0.6622	NPC221777
Remote Similarity	0.6622	NPC53986
Remote Similarity	0.6621	NPC38761
Remote Similarity	0.6621	NPC76465
Remote Similarity	0.6621	NPC474160
Remote Similarity	0.662	NPC43275
Remote Similarity	0.662	NPC158222
Remote Similarity	0.6619	NPC118202
Remote Similarity	0.6618	NPC186385
Remote Similarity	0.6618	NPC299568
Remote Similarity	0.6618	NPC258056
Remote Similarity	0.6615	NPC77492

Drug Structure

NPD1555 OpenBabel08211701082D 26 27 0 0 0 0 0 0 0 0999 V2000 6.0622 -2.5000 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 6.9282 -1.0000 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 -0.8660 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 6.0622 -1.5000 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 6.9282 0.0000 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 0.0000 0.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 4.3301 -1.5000 0.0000 O 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 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 18 2 3 0 0 0 15 22 1 0 0 0 0 17 18 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003466
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	320.06
ALogP	-0.1104
MLogP	2.34
XLogP	3.528
HDA	3
HBD	4
Rotatable Bonds	9
TPSA	105.64
RO5 Violation	0