NPASS drugs

Drug Information

Drug ID:	NPD8314
Drug Name:
Molecular Formula:	C42H45ClN6O5S2
Canonical SMILES:	CN(CC[C@@H](Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)Cc1ccccc1c1ccc(cc1)Cl)CSc1ccccc1)C
Standard InCHI:	InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
Standard InCHIKey:	HPLNQCPCUACXLM-PGUFJCEWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8314

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	492
0.1-0.2	4405
0.2-0.3	13819
0.3-0.4	9415
0.4-0.5	2523
0.5-0.6	235
0.6-0.7	1
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	0.6223	NPC471741
Remote Similarity	0.597	NPC473429
Remote Similarity	0.5938	NPC313293
Remote Similarity	0.5882	NPC313850
Remote Similarity	0.5869	NPC328270
Remote Similarity	0.5853	NPC242269
Remote Similarity	0.5808	NPC130655
Remote Similarity	0.5784	NPC478040
Remote Similarity	0.5707	NPC226143
Remote Similarity	0.567	NPC470317
Remote Similarity	0.5607	NPC222029
Remote Similarity	0.5602	NPC469741

Drug Structure

NPD8314 OpenBabel08211713012D 58 63 0 0 1 0 0 0 0 0999 V2000 -0.8660 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 7.5000 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 -5.1962 4.0000 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 -9.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 0.8660 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 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.7321 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 -8.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -3.4641 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 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 -1.7321 7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 2 46 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 33 2 0 0 0 0 9 37 2 0 0 0 0 10 37 1 0 0 0 0 11 39 2 0 0 0 0 12 16 1 0 0 0 0 12 31 2 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 32 2 0 0 0 0 15 19 2 0 0 0 0 15 32 1 0 0 0 0 16 34 2 0 0 0 0 17 34 1 0 0 0 0 18 36 2 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 48 1 0 0 0 0 28 38 2 0 0 0 0 28 41 1 0 0 0 0 29 33 1 0 0 0 0 29 47 1 0 0 0 0 30 35 1 0 0 0 0 30 55 1 0 0 0 0 31 39 1 0 0 0 0 32 42 1 0 0 0 0 33 39 1 0 0 0 0 34 43 1 0 0 0 0 35 22 1 1 0 0 0 35 44 1 0 0 0 0 36 48 1 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 40 41 2 0 0 0 0 40 44 1 0 0 0 0 41 49 1 0 0 0 0 42 45 1 0 0 0 0 42 50 2 0 0 0 0 44 57 1 0 0 0 0 45 56 1 0 0 0 0 45 58 1 0 0 0 0 49 51 2 0 0 0 0 49 52 2 0 0 0 0 53 56 2 0 0 0 0 54 56 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC007115
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11228183
ChEBI
CAS Number

Drug Properties

Molecular Weight	812.26
ALogP	0.5016
MLogP	4.54
XLogP	11.142
HDA	8
HBD	2
Rotatable Bonds	21
TPSA	161.81
RO5 Violation	2