NPASS drugs

Drug Information

Drug ID:	NPD6447
Drug Name:
Molecular Formula:	C26H19Cl3N2O6S2
Canonical SMILES:	Clc1ccc(c(c1)OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N=C(Cc1cccs1)O)Oc1ccc(cc1Cl)Cl
Standard InCHI:	InChI=1S/C26H19Cl3N2O6S2/c27-14-3-5-18(17(29)8-14)37-19-6-4-15(28)9-20(19)36-11-13-12-39-25-22(24(33)31(25)23(13)26(34)35)30-21(32)10-16-2-1-7-38-16/h1-9,22,25H,10-12H2,(H,30,32)(H,34,35)/t22-,25-/m1/s1
Standard InCHIKey:	XKYWDADJBIQZBT-RCZVLFRGSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6447

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	265
0.1-0.2	3059
0.2-0.3	10001
0.3-0.4	6084
0.4-0.5	11070
0.5-0.6	407
0.6-0.7	4
0.7-0.8	0
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
Remote Similarity	0.625	NPC315388
Remote Similarity	0.6126	NPC322424
Remote Similarity	0.6099	NPC475702
Remote Similarity	0.6085	NPC49315
Remote Similarity	0.5991	NPC151030
Remote Similarity	0.5991	NPC269383
Remote Similarity	0.5981	NPC164608
Remote Similarity	0.5946	NPC64140
Remote Similarity	0.5946	NPC174122
Remote Similarity	0.5945	NPC32064
Remote Similarity	0.5911	NPC13470
Remote Similarity	0.5901	NPC234069
Remote Similarity	0.589	NPC86678
Remote Similarity	0.5882	NPC276120
Remote Similarity	0.5856	NPC4910
Remote Similarity	0.5856	NPC329731
Remote Similarity	0.5848	NPC477526
Remote Similarity	0.5847	NPC251036
Remote Similarity	0.5837	NPC138083
Remote Similarity	0.582	NPC205213
Remote Similarity	0.5799	NPC134413
Remote Similarity	0.5799	NPC263507
Remote Similarity	0.5799	NPC45112
Remote Similarity	0.5799	NPC271958
Remote Similarity	0.5784	NPC9373
Remote Similarity	0.5776	NPC143325
Remote Similarity	0.5775	NPC254700
Remote Similarity	0.5771	NPC59827
Remote Similarity	0.5771	NPC184933
Remote Similarity	0.5769	NPC194699
Remote Similarity	0.5769	NPC219350
Remote Similarity	0.5756	NPC25539
Remote Similarity	0.5746	NPC473371
Remote Similarity	0.574	NPC149571
Remote Similarity	0.5738	NPC469442
Remote Similarity	0.5738	NPC277306
Remote Similarity	0.5733	NPC29531
Remote Similarity	0.5729	NPC138365
Remote Similarity	0.5721	NPC144314
Remote Similarity	0.572	NPC145178
Remote Similarity	0.572	NPC475350
Remote Similarity	0.572	NPC14877
Remote Similarity	0.5707	NPC189908
Remote Similarity	0.5696	NPC50548
Remote Similarity	0.5696	NPC477527
Remote Similarity	0.5693	NPC329480
Remote Similarity	0.5686	NPC142803
Remote Similarity	0.5678	NPC29650
Remote Similarity	0.5677	NPC149962
Remote Similarity	0.5659	NPC128237
Remote Similarity	0.5659	NPC83790
Remote Similarity	0.5654	NPC472923
Remote Similarity	0.5648	NPC186617
Remote Similarity	0.5639	NPC473378
Remote Similarity	0.5639	NPC473407
Remote Similarity	0.5633	NPC471563
Remote Similarity	0.563	NPC323858
Remote Similarity	0.5625	NPC315542
Remote Similarity	0.5622	NPC471568
Remote Similarity	0.5622	NPC473693
Remote Similarity	0.5617	NPC257511
Remote Similarity	0.5615	NPC274268
Remote Similarity	0.5612	NPC478005
Remote Similarity	0.561	NPC182475
Remote Similarity	0.5603	NPC123859

Drug Structure

NPD6447 OpenBabel08211710072D 41 45 0 0 1 0 0 0 0 0999 V2000 -4.2548 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 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 1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -2.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 -0.8529 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -1.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 16 2 0 0 0 0 3 5 2 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 38 1 0 0 0 0 8 14 2 0 0 0 0 8 17 1 0 0 0 0 9 15 2 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 23 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 36 1 0 0 0 0 21 30 2 3 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 30 1 6 0 0 0 23 26 1 0 0 0 0 23 31 1 0 0 0 0 24 31 1 0 0 0 0 24 33 2 0 0 0 0 25 31 1 0 0 0 0 25 39 1 6 0 0 0 26 34 2 0 0 0 0 26 35 1 0 0 0 0 32 40 1 0 0 0 0 35 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000859
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9873954
ChEBI
CAS Number

Drug Properties

Molecular Weight	623.98
ALogP	2.0082
MLogP	2.89
XLogP	4.672
HDA	6
HBD	2
Rotatable Bonds	14
TPSA	162.2
RO5 Violation	0