NPASS drugs

Drug Information

Drug ID:	NPD7619
Drug Name:	Anamorelin
Molecular Formula:	C31H42N6O3
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
Standard InCHI:	"InChI=1S/C31H42N6O3/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)/t26-,31-/m1/s1"
Standard InCHIKey:	VQPFSIRUEPQQPP-MXBOTTGLSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7619

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	91904
0.1-0.2	113562
0.2-0.3	5255
0.3-0.4	938
0.4-0.5	75
0.5-0.6	6
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	0.5333	NPC54657
Remote Similarity	0.5287	NPC228835
Remote Similarity	0.5059	NPC11126
Remote Similarity	0.5056	NPC17059
Remote Similarity	0.5049	NPC195941
Remote Similarity	0.5044	NPC148787

Drug Structure

NPD7619 OpenBabel08211712022D 44 47 0 0 1 0 0 0 0 0999 V2000 5.0468 -1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 -1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 -5.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 -6.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 -4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 -2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 -1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -2.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -5.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -4.2024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4128 0.2976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -0.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 -5.9345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 -5.0685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -2.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -1.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -5.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 1.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -0.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 1.7976 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 1 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 6 0 0 0 32 41 1 0 0 0 0 32 42 1 0 0 0 0 33 43 1 0 0 0 0 35 36 1 0 0 0 0 39 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000049
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9828911
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