NPASS drugs

Drug Information

Drug ID:	NPD5792
Drug Name:
Molecular Formula:	C23H41N5O5S
Canonical SMILES:	CN[C@@H](C(C)(C)C)C(=O)N=C([C@@H](N=C([C@H](CCN1C(=O)N(C(C1=O)(C)C)C)S)O)CC(C)C)O
Standard InCHI:	InChI=1S/C23H41N5O5S/c1-13(2)12-14(17(29)26-19(31)16(24-8)22(3,4)5)25-18(30)15(34)10-11-28-20(32)23(6,7)27(9)21(28)33/h13-16,24,34H,10-12H2,1-9H3,(H,25,30)(H,26,29,31)/t14-,15-,16+/m0/s1
Standard InCHIKey:	BWLOJMZLTBBDHA-HRCADAONSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5792

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	84
0.1-0.2	13669
0.2-0.3	14434
0.3-0.4	2053
0.4-0.5	507
0.5-0.6	106
0.6-0.7	37
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	0.6737	NPC84128
Remote Similarity	0.6737	NPC53858
Remote Similarity	0.6596	NPC31756
Remote Similarity	0.6526	NPC476156
Remote Similarity	0.6526	NPC476243
Remote Similarity	0.6526	NPC476137
Remote Similarity	0.6526	NPC476117
Remote Similarity	0.6522	NPC473819
Remote Similarity	0.65	NPC473495
Remote Similarity	0.6458	NPC476302
Remote Similarity	0.6429	NPC472351
Remote Similarity	0.6413	NPC256312
Remote Similarity	0.6413	NPC161774
Remote Similarity	0.6413	NPC266888
Remote Similarity	0.6381	NPC117829
Remote Similarity	0.6374	NPC196007
Remote Similarity	0.6374	NPC214532
Remote Similarity	0.6374	NPC76297
Remote Similarity	0.63	NPC477539
Remote Similarity	0.6289	NPC23984
Remote Similarity	0.625	NPC312315
Remote Similarity	0.6237	NPC209156
Remote Similarity	0.6216	NPC128303
Remote Similarity	0.617	NPC327272
Remote Similarity	0.6161	NPC241394
Remote Similarity	0.6154	NPC474576
Remote Similarity	0.6146	NPC191774
Remote Similarity	0.6117	NPC275715
Remote Similarity	0.6095	NPC62263
Remote Similarity	0.6095	NPC471098
Remote Similarity	0.6095	NPC173763
Remote Similarity	0.6058	NPC474593
Remote Similarity	0.6058	NPC475801
Remote Similarity	0.6044	NPC250953
Remote Similarity	0.6038	NPC301010
Remote Similarity	0.6	NPC477538
Remote Similarity	0.6	NPC235078
Remote Similarity	0.5981	NPC280066
Remote Similarity	0.596	NPC470783
Remote Similarity	0.5909	NPC314510
Remote Similarity	0.59	NPC184473
Remote Similarity	0.5824	NPC84182
Remote Similarity	0.5824	NPC128005
Remote Similarity	0.5806	NPC126779
Remote Similarity	0.5789	NPC315897
Remote Similarity	0.5766	NPC220234
Remote Similarity	0.5766	NPC475440
Remote Similarity	0.5743	NPC284456
Remote Similarity	0.5743	NPC6902
Remote Similarity	0.5727	NPC134504
Remote Similarity	0.5727	NPC473597
Remote Similarity	0.5727	NPC47076
Remote Similarity	0.5714	NPC262615
Remote Similarity	0.5714	NPC325597
Remote Similarity	0.5714	NPC59867
Remote Similarity	0.5714	NPC174304
Remote Similarity	0.5644	NPC475542
Remote Similarity	0.5641	NPC67009
Remote Similarity	0.5641	NPC296143
Remote Similarity	0.5638	NPC322274
Remote Similarity	0.5614	NPC5864
Remote Similarity	0.5614	NPC124554
Remote Similarity	0.5614	NPC301148
Remote Similarity	0.5604	NPC289691

Drug Structure

NPD5792 OpenBabel08211708292D 38 38 0 0 1 0 0 0 0 0999 V2000 -4.6993 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1006 -1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2553 1.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3598 2.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8585 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6218 3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2816 0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6938 -0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8749 1.3420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4791 2.4646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0395 2.7509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4627 2.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4736 2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0450 2.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4462 1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6273 3.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8804 1.4465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4572 2.0464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0559 3.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0614 3.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6382 3.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0724 3.3781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.2206 4.4735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6437 3.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6547 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 4.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 14 12 1 1 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 10 1 1 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 6 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 26 2 3 0 0 0 17 29 1 0 0 0 0 18 25 2 3 0 0 0 18 30 1 0 0 0 0 19 26 1 0 0 0 0 19 31 2 0 0 0 0 20 23 1 0 0 0 0 20 28 1 0 0 0 0 20 32 2 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 33 2 0 0 0 0 23 27 1 0 0 0 0 24 35 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 34 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000003
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	148203
ChEBI
CAS Number

Drug Properties

Molecular Weight	499.28
ALogP	0.8422
MLogP	2.78
XLogP	2.177
HDA	10
HBD	3
Rotatable Bonds	24
TPSA	173.7
RO5 Violation	1