NPASS drugs

Drug Information

Drug ID:	NPD7618
Drug Name:	Anamorelin Hydrochloride
Molecular Formula:	C31H42N6O3.ClH
Canonical SMILES:	O=C(N1CCC[C@](C1)(Cc1ccccc1)C(=O)N(N(C)C)C)[C@H](N=C(C(N)(C)C)O)Cc1c[nH]c2c1cccc2.Cl
Standard InCHI:	"InChI=1S/C31H42N6O3.ClH/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22;/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39);1H/t26-,31-;/m1./s1"
Standard InCHIKey:	VFYAEUWJFGTGGO-GHTUPXNNSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7618

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	92605
0.1-0.2	112930
0.2-0.3	5233
0.3-0.4	900
0.4-0.5	66
0.5-0.6	2
0.6-0.7	0
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5283	NPC54657
Remote Similarity	0.5227	NPC228835

Drug Structure

NPD7618 OpenBabel08211712022D 45 47 0 0 1 0 0 0 0 0999 V2000 3.0000 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -5.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8339 -4.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -5.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1867 -4.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5249 -3.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0686 -2.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8776 -3.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5468 -3.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -6.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6340 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0468 -2.2976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -8.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -8.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7626 -0.8691 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4535 -1.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 14 24 2 0 0 0 0 15 25 2 0 0 0 0 16 31 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 33 1 0 0 0 0 21 31 1 0 0 0 0 21 37 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 33 1 0 0 0 0 26 18 1 6 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 37 1 0 0 0 0 27 38 2 0 0 0 0 28 30 1 0 0 0 0 28 34 2 3 0 0 0 28 39 1 0 0 0 0 29 31 1 0 0 0 0 29 36 1 0 0 0 0 29 40 2 0 0 0 0 30 32 1 0 0 0 0 31 19 1 1 0 0 0 32 42 1 0 0 0 0 32 43 1 0 0 0 0 33 44 1 0 0 0 0 35 36 1 0 0 0 0 39 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	546.33
ALogP	-1.818
MLogP	3.88
XLogP	4.184
HDA	9
HBD	3
Rotatable Bonds	18
TPSA	118.26
RO5 Violation	1