NPASS drugs

Drug Information

Drug ID:	NPD4616
Drug Name:	cefaclidine
Molecular Formula:	C21H26N8O6S2
Canonical SMILES:	CO/N=C(/c1[nH]sc(=N)n1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[N+]12CCC(CC1)(CC2)C(=N)[O-])O
Standard InCHI:	InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/b26-11-/t12-,17-,21?,29?/m1/s1
Standard InCHIKey:	JUVHVMCKLDZLGN-TVNFHGJBSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4616

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	90
0.1-0.2	10159
0.2-0.3	17425
0.3-0.4	2758
0.4-0.5	445
0.5-0.6	10
0.6-0.7	3
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	0.664	NPC144780
Remote Similarity	0.6544	NPC288109
Remote Similarity	0.6014	NPC59249
Remote Similarity	0.5855	NPC476158
Remote Similarity	0.5682	NPC117829
Remote Similarity	0.561	NPC13470

Drug Structure

NPD4616 OpenBabel08211705262D 42 46 0 0 1 0 0 0 0 0999 V2000 -3.5318 3.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 0.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5031 0.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 -0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5031 -0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 -0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 -1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 -0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -1.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 -0.9295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2570 -1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5318 0.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7997 0.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6749 -1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0322 -0.6707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5158 -2.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1144 0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 1.2599 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4964 0.8598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1090 0.3386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7997 -0.4295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4453 0.9772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 2.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6363 -0.4240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -1.6366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 -0.7401 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 -0.9337 1.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 -2.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 -3.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 -3.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9857 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5318 2.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 0.0364 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6144 -0.6320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6967 -0.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 -1.0932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 2.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 -3.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 5 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 26 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 1 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 14 25 2 0 0 0 0 14 27 1 0 0 0 0 15 24 2 3 0 0 0 15 30 1 0 0 0 0 16 28 1 0 0 0 0 16 31 2 0 0 0 0 17 28 1 0 0 0 0 17 36 1 1 0 0 0 18 32 2 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 26 35 1 0 0 0 0 27 37 1 0 0 0 0 27 40 1 0 0 0 0 30 41 1 0 0 0 0 33 42 1 0 0 0 0 M CHG 2 29 1 34 -1 M END $$$$

External Identifiers

TTD	DIB012992
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	550.14
ALogP	-2.4499
MLogP	2.01
XLogP	-0.448
HDA	11
HBD	5
Rotatable Bonds	12
TPSA	257.54
RO5 Violation	1