NPASS drugs

Drug Information

Drug ID:	NPD6595
Drug Name:	Macimorelin
Molecular Formula:	C26H30N6O3
Canonical SMILES:	OC=N[C@@H](Cc1c[nH]c2c1cccc2)N=C([C@H](N=C(C(N)(C)C)O)Cc1c[nH]c2c1cccc2)O
Standard InCHI:	InChI=1S/C26H30N6O3/c1-26(2,27)25(35)31-22(11-16-13-28-20-9-5-3-7-18(16)20)24(34)32-23(30-15-33)12-17-14-29-21-10-6-4-8-19(17)21/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)/t22-,23-/m1/s1
Standard InCHIKey:	UJVDJAPJQWZRFR-DHIUTWEWSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6595

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	282
0.1-0.2	1842
0.2-0.3	12113
0.3-0.4	11619
0.4-0.5	2206
0.5-0.6	1285
0.6-0.7	876
0.7-0.8	527
0.8-0.85	100
0.85-0.9	33
0.9-0.95	6
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	0.9509	NPC59269
High Similarity	0.9141	NPC63751
High Similarity	0.908	NPC474561
High Similarity	0.908	NPC49954
High Similarity	0.908	NPC160105
High Similarity	0.9012	NPC282231
High Similarity	0.9012	NPC321708
High Similarity	0.8963	NPC54988
High Similarity	0.8951	NPC279918
High Similarity	0.8947	NPC15102

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Drug Structure

NPD6595 OpenBabel08211710072D 42 45 0 0 1 0 0 0 0 0999 V2000 2.2825 6.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0746 5.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5921 1.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9187 2.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5921 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3255 1.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7260 2.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7260 0.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5999 3.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3212 1.3238 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 1.9453 0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8600 1.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8600 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6218 3.2918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3054 2.0134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9527 2.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 4.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 5.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6947 6.1449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 0.5148 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 2.6144 1.0623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 4.2428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 2.7565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2543 -0.6319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 1.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 3.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 5.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 7.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5999 -0.4363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 -0.8398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5926 0.8544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 3.9155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 18 2 0 0 0 0 8 19 2 0 0 0 0 9 20 2 0 0 0 0 10 21 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 28 1 0 0 0 0 14 17 2 0 0 0 0 14 29 1 0 0 0 0 15 30 2 3 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 11 1 6 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 23 12 1 1 0 0 0 23 30 1 0 0 0 0 23 32 1 0 0 0 0 24 32 2 3 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 25 31 2 3 0 0 0 25 35 1 0 0 0 0 26 27 1 0 0 0 0 27 36 1 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 29 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013193
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	474.24
ALogP	-1.5352
MLogP	3.33
XLogP	3.373
HDA	9
HBD	6
Rotatable Bonds	15
TPSA	155.37
RO5 Violation	1