NPASS drugs

Drug Information

Drug ID:	NPD5336
Drug Name:	Lanopepden Mesylate
Molecular Formula:	C22H34FN7O4.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.O=CN(C[C@H](C(=NNc1nc(C)nc(c1F)N1CCN2[C@@H](C1)COCC2)O)CC1CCCC1)O
Standard InCHI:	InChI=1S/C22H34FN7O4.CH4O3S/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16;1-5(2,3)4/h14,16-18,33H,2-13H2,1H3,(H,27,32)(H,24,25,26);1H3,(H,2,3,4)/t17-,18+;/m1./s1
Standard InCHIKey:	UNGNACZMQRGYNV-URBRKQAFSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5336

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	180
0.1-0.2	10855
0.2-0.3	15315
0.3-0.4	3909
0.4-0.5	538
0.5-0.6	92
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	0.6429	NPC313897
Remote Similarity	0.5855	NPC24589
Remote Similarity	0.5801	NPC93365
Remote Similarity	0.5778	NPC472834
Remote Similarity	0.5765	NPC78941
Remote Similarity	0.5765	NPC282458
Remote Similarity	0.5756	NPC317821
Remote Similarity	0.5739	NPC309832
Remote Similarity	0.5714	NPC89139
Remote Similarity	0.5693	NPC208751
Remote Similarity	0.5691	NPC290959
Remote Similarity	0.5685	NPC313514
Remote Similarity	0.5682	NPC189068
Remote Similarity	0.565	NPC219313
Remote Similarity	0.5625	NPC21448
Remote Similarity	0.5625	NPC156461
Remote Similarity	0.5625	NPC107374
Remote Similarity	0.5607	NPC129756

Drug Structure

NPD5336 OpenBabel08211706322D 43 45 0 0 1 0 0 0 0 0999 V2000 4.8301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9750 -5.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4750 -4.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9968 -4.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8059 -3.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 34 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 12 18 1 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 30 1 0 0 0 0 14 31 2 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 17 10 1 6 0 0 0 17 22 1 0 0 0 0 18 28 1 6 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 21 25 2 0 0 0 0 21 29 1 0 0 0 0 22 27 2 3 0 0 0 22 32 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 30 33 1 0 0 0 0 32 41 1 0 0 0 0 33 42 1 0 0 0 0 35 39 1 0 0 0 0 36 39 1 0 0 0 0 36 43 1 0 0 0 0 37 39 2 0 0 0 0 38 39 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	479.27
ALogP	-1.6851
MLogP	2.56
XLogP	2.639
HDA	9
HBD	3
Rotatable Bonds	13
TPSA	126.65
RO5 Violation	0