NPASS drugs

Drug Information

Drug ID:	NPD5406
Drug Name:	Imipramine Pamoate
Molecular Formula:	C23H16O6.C19H24N2
Canonical SMILES:	OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.CN(CCCN1c2ccccc2CCc2c1cccc2)C
Standard InCHI:	InChI=1S/C23H16O6.C19H24N2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-6,8-11H,7,12-15H2,1-2H3
Standard InCHIKey:	SBDXQUVAAJKLDH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5406

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	264
0.1-0.2	1247
0.2-0.3	1970
0.3-0.4	5561
0.4-0.5	8018
0.5-0.6	3721
0.6-0.7	6415
0.7-0.8	3374
0.8-0.85	238
0.85-0.9	76
0.9-0.95	5
0.95-1	1

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	1.0	NPC62272
High Similarity	0.9098	NPC474517
High Similarity	0.9098	NPC72669
High Similarity	0.9058	NPC225243
High Similarity	0.9	NPC236189
High Similarity	0.9	NPC296752
High Similarity	0.8971	NPC283088
High Similarity	0.8958	NPC205766
High Similarity	0.8936	NPC10764
High Similarity	0.8929	NPC239136

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Drug Structure

NPD5406 OpenBabel08211708292D 54 59 0 0 0 0 0 0 0 0999 V2000 14.5668 -5.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9832 -6.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7242 -6.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8258 -6.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5668 -4.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9832 -5.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8816 -5.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6685 -6.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7242 -3.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8258 -3.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3537 -5.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7242 -4.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8258 -4.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8816 -4.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6685 -5.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0389 -4.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5111 -4.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8816 -2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6685 -3.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0389 -3.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5111 -3.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8816 -1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6685 -2.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1963 -2.9324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3537 -3.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7242 -1.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0389 -1.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5111 -1.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8258 -1.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 -5.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 -7.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 -3.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 -4.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 -1.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 -3.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -2.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -0.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1813 -5.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -3.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 -6.0572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 -2.7470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1963 -1.9595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3537 -2.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0389 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9832 -2.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 9 18 2 0 0 0 0 10 13 1 0 0 0 0 10 19 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 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 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 27 53 1 0 0 0 0 29 54 1 0 0 0 0 30 49 1 0 0 0 0 31 49 1 0 0 0 0 32 34 2 0 0 0 0 32 37 1 0 0 0 0 33 35 2 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 36 43 1 0 0 0 0 36 44 1 0 0 0 0 37 45 2 0 0 0 0 38 46 2 0 0 0 0 39 47 2 0 0 0 0 40 48 2 0 0 0 0 41 42 1 0 0 0 0 41 45 1 0 0 0 0 42 46 1 0 0 0 0 43 49 1 0 0 0 0 44 50 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 50 1 0 0 0 0 48 50 1 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	388.09
ALogP	-0.944
MLogP	3.33
XLogP	7.252
HDA	4
HBD	4
Rotatable Bonds	8
TPSA	115.06
RO5 Violation	1