NPASS drugs

Drug Information

Drug ID:	NPD4362
Drug Name:
Molecular Formula:	C21H20ClNO5
Canonical SMILES:	OC[C@@H]1N(C)CC[C@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccccc1Cl)O
Standard InCHI:	InChI=1S/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/m1/s1
Standard InCHIKey:	QLUYMIVVAYRECT-OCCSQVGLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4362

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	214
0.1-0.2	1081
0.2-0.3	3016
0.3-0.4	8374
0.4-0.5	4434
0.5-0.6	6023
0.6-0.7	5681
0.7-0.8	2061
0.8-0.85	4
0.85-0.9	1
0.9-0.95	1
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9382	NPC264938
High Similarity	0.8644	NPC129578
Intermediate Similarity	0.8352	NPC309692
Intermediate Similarity	0.8333	NPC469437
Intermediate Similarity	0.8152	NPC327005
Intermediate Similarity	0.8031	NPC83019
Intermediate Similarity	0.7979	NPC204580
Intermediate Similarity	0.7874	NPC271288
Intermediate Similarity	0.7853	NPC321896
Intermediate Similarity	0.7853	NPC476185

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Drug Structure

NPD4362 OpenBabel08211705262D 31 34 0 0 1 0 0 0 0 0999 V2000 0.6443 -3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 -0.0280 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -1.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -2.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 -1.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 -1.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 11 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 23 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 2 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 6 0 0 0 13 22 1 0 0 0 0 14 10 1 1 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 17 27 2 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007847
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23643976
ChEBI
CAS Number

Drug Properties

Molecular Weight	401.10
ALogP	-1.646
MLogP	3
XLogP	2.087
HDA	3
HBD	3
Rotatable Bonds	8
TPSA	90.23
RO5 Violation	0