NPASS drugs

Drug Information

Drug ID:	NPD372
Drug Name:
Molecular Formula:	C10H19Cl2NO5
Canonical SMILES:	ClCCN(C[C@H]1OC(O)[C@@H]([C@H]([C@H]1O)O)O)CCCl
Standard InCHI:	InChI=1S/C10H19Cl2NO5/c11-1-3-13(4-2-12)5-6-7(14)8(15)9(16)10(17)18-6/h6-10,14-17H,1-5H2/t6-,7+,8+,9-,10?/m1/s1
Standard InCHIKey:	COKGUJJIBXWRNV-CYNREMDZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD372

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	103
0.1-0.2	8648
0.2-0.3	15988
0.3-0.4	5154
0.4-0.5	698
0.5-0.6	222
0.6-0.7	63
0.7-0.8	14
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	0.7531	NPC150557
Intermediate Similarity	0.7349	NPC471420
Intermediate Similarity	0.7229	NPC70574
Intermediate Similarity	0.7229	NPC100204
Intermediate Similarity	0.7229	NPC83248
Intermediate Similarity	0.7179	NPC327753
Intermediate Similarity	0.7179	NPC223174
Intermediate Similarity	0.7179	NPC327486
Intermediate Similarity	0.7108	NPC98750
Intermediate Similarity	0.7059	NPC271772
Intermediate Similarity	0.7059	NPC36927
Intermediate Similarity	0.7013	NPC129100
Intermediate Similarity	0.7013	NPC291650
Intermediate Similarity	0.7013	NPC322801
Remote Similarity	0.6977	NPC165119
Remote Similarity	0.6842	NPC163134
Remote Similarity	0.6842	NPC471419
Remote Similarity	0.6786	NPC314772
Remote Similarity	0.6786	NPC314968
Remote Similarity	0.6757	NPC170172
Remote Similarity	0.6712	NPC293551
Remote Similarity	0.6709	NPC34291
Remote Similarity	0.6709	NPC126664
Remote Similarity	0.6706	NPC316807
Remote Similarity	0.6667	NPC306838
Remote Similarity	0.65	NPC171850
Remote Similarity	0.6437	NPC318258
Remote Similarity	0.6329	NPC233034
Remote Similarity	0.6316	NPC471421
Remote Similarity	0.6316	NPC233364
Remote Similarity	0.631	NPC315806
Remote Similarity	0.6296	NPC471418
Remote Similarity	0.6292	NPC315969
Remote Similarity	0.6282	NPC218150
Remote Similarity	0.6282	NPC2432
Remote Similarity	0.6282	NPC306462
Remote Similarity	0.6282	NPC150680
Remote Similarity	0.6282	NPC22774
Remote Similarity	0.6282	NPC69669
Remote Similarity	0.625	NPC315980
Remote Similarity	0.6222	NPC263058
Remote Similarity	0.622	NPC268922
Remote Similarity	0.6145	NPC163538
Remote Similarity	0.6145	NPC115800
Remote Similarity	0.6125	NPC471780
Remote Similarity	0.6125	NPC142290
Remote Similarity	0.6125	NPC75435
Remote Similarity	0.6125	NPC198341
Remote Similarity	0.6125	NPC223386
Remote Similarity	0.6125	NPC471892
Remote Similarity	0.6098	NPC474469
Remote Similarity	0.6071	NPC476696
Remote Similarity	0.6071	NPC476694
Remote Similarity	0.6071	NPC476695
Remote Similarity	0.6049	NPC303798
Remote Similarity	0.6049	NPC286851
Remote Similarity	0.6027	NPC233726
Remote Similarity	0.6027	NPC23134
Remote Similarity	0.6027	NPC124963
Remote Similarity	0.6027	NPC326533
Remote Similarity	0.6026	NPC143326
Remote Similarity	0.6024	NPC473419
Remote Similarity	0.6024	NPC475127
Remote Similarity	0.6024	NPC475715
Remote Similarity	0.6022	NPC83839
Remote Similarity	0.6	NPC275727
Remote Similarity	0.6	NPC255377
Remote Similarity	0.6	NPC285364
Remote Similarity	0.6	NPC69445
Remote Similarity	0.6	NPC165846
Remote Similarity	0.6	NPC289758
Remote Similarity	0.6	NPC73906
Remote Similarity	0.6	NPC199857
Remote Similarity	0.6	NPC21209
Remote Similarity	0.6	NPC470284
Remote Similarity	0.6	NPC92246
Remote Similarity	0.6	NPC176017
Remote Similarity	0.5976	NPC141156
Remote Similarity	0.5976	NPC184150
Remote Similarity	0.5957	NPC313552
Remote Similarity	0.5922	NPC314387
Remote Similarity	0.5915	NPC277475
Remote Similarity	0.5915	NPC321087
Remote Similarity	0.5914	NPC476523
Remote Similarity	0.5909	NPC329077
Remote Similarity	0.5904	NPC254617
Remote Similarity	0.5904	NPC306763
Remote Similarity	0.5904	NPC266242
Remote Similarity	0.5904	NPC74555
Remote Similarity	0.5897	NPC193593
Remote Similarity	0.5897	NPC290106
Remote Similarity	0.5897	NPC143809
Remote Similarity	0.5897	NPC76726
Remote Similarity	0.5895	NPC470282
Remote Similarity	0.5895	NPC314408
Remote Similarity	0.5895	NPC43850
Remote Similarity	0.5895	NPC314007
Remote Similarity	0.5895	NPC214376
Remote Similarity	0.5895	NPC123746
Remote Similarity	0.5895	NPC477060
Remote Similarity	0.5882	NPC299603
Remote Similarity	0.5882	NPC285014
Remote Similarity	0.5882	NPC255535
Remote Similarity	0.5882	NPC315036
Remote Similarity	0.5882	NPC137554
Remote Similarity	0.5882	NPC56298
Remote Similarity	0.5882	NPC28959
Remote Similarity	0.5882	NPC471628
Remote Similarity	0.5867	NPC67660
Remote Similarity	0.5867	NPC130683
Remote Similarity	0.5867	NPC157514
Remote Similarity	0.5867	NPC323361
Remote Similarity	0.5867	NPC107914
Remote Similarity	0.5867	NPC165198
Remote Similarity	0.5867	NPC242073
Remote Similarity	0.5867	NPC269166
Remote Similarity	0.5867	NPC58629
Remote Similarity	0.5867	NPC246558
Remote Similarity	0.5867	NPC89145
Remote Similarity	0.5867	NPC145112
Remote Similarity	0.5865	NPC221148
Remote Similarity	0.5854	NPC12514
Remote Similarity	0.5854	NPC294883
Remote Similarity	0.5833	NPC14144
Remote Similarity	0.5816	NPC270005
Remote Similarity	0.5816	NPC208537
Remote Similarity	0.5789	NPC303727
Remote Similarity	0.5783	NPC59221
Remote Similarity	0.5773	NPC176381
Remote Similarity	0.5773	NPC195969
Remote Similarity	0.5765	NPC475694
Remote Similarity	0.5765	NPC473710
Remote Similarity	0.5753	NPC282143
Remote Similarity	0.5753	NPC157193
Remote Similarity	0.5753	NPC299781
Remote Similarity	0.5753	NPC42503
Remote Similarity	0.5743	NPC313821
Remote Similarity	0.5714	NPC70756
Remote Similarity	0.5714	NPC320240
Remote Similarity	0.57	NPC470283
Remote Similarity	0.5676	NPC323574
Remote Similarity	0.567	NPC292345
Remote Similarity	0.5663	NPC101746
Remote Similarity	0.5663	NPC116377
Remote Similarity	0.5663	NPC69798
Remote Similarity	0.5663	NPC473952
Remote Similarity	0.5663	NPC77191
Remote Similarity	0.5648	NPC149843
Remote Similarity	0.5648	NPC155087
Remote Similarity	0.5644	NPC330590
Remote Similarity	0.5641	NPC148424
Remote Similarity	0.5632	NPC474468
Remote Similarity	0.56	NPC315334

Drug Structure

NPD372 OpenBabel08201723122D 22 22 0 0 1 0 0 0 0 0999 V2000 3.4641 -2.0000 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 2.5981 -1.5000 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 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 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 Cl 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 -3.0000 0.0000 O 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 -1.7321 0.0000 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 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 H 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 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 13 1 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 6 0 0 0 8 9 1 0 0 0 0 8 15 1 6 0 0 0 9 10 1 0 0 0 0 9 16 1 1 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012428
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65891
ChEBI
CAS Number

Drug Properties

Molecular Weight	303.06
ALogP	-0.5049
MLogP	1.68
XLogP	-0.034
HDA	6
HBD	4
Rotatable Bonds	12
TPSA	93.39
RO5 Violation	0