NPASS drugs

Drug Information

Drug ID:	NPD7558
Drug Name:	LY-377604
Molecular Formula:	C31H32N4O4
Canonical SMILES:	O[C@@H](CNC(Cc1ccc(cc1)Oc1ccc(cn1)C(=N)O)(C)C)COc1cccc2c1c1ccccc1[nH]2
Standard InCHI:	InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1
Standard InCHIKey:	RBSGUQYXRDKPAE-QFIPXVFZSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7558

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	380
0.1-0.2	1934
0.2-0.3	9601
0.3-0.4	4214
0.4-0.5	10503
0.5-0.6	2479
0.6-0.7	1355
0.7-0.8	399
0.8-0.85	24
0.85-0.9	1
0.9-0.95	0
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	0.8517	NPC285558
Intermediate Similarity	0.8433	NPC193267
Intermediate Similarity	0.8433	NPC213530
Intermediate Similarity	0.8333	NPC110151
Intermediate Similarity	0.8303	NPC469594
Intermediate Similarity	0.8295	NPC170114
Intermediate Similarity	0.8287	NPC471080
Intermediate Similarity	0.8287	NPC469592
Intermediate Similarity	0.8249	NPC470549
Intermediate Similarity	0.8233	NPC167860

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Drug Structure

NPD7558 OpenBabel08211712022D 44 48 0 0 1 0 0 0 0 0999 V2000 4.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4192 -4.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4137 -4.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0124 -3.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0015 -3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 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 2.5981 -1.5000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -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 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -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 7.7942 -3.5000 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 10.6002 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5947 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -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 10.3923 -2.0000 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 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 6.0622 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0015 -2.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 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 8.6603 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9796 -1.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 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 31 1 0 0 0 0 2 31 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 8 26 1 0 0 0 0 9 27 2 0 0 0 0 10 13 1 0 0 0 0 10 20 2 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 23 2 0 0 0 0 14 23 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 21 30 1 0 0 0 0 22 18 1 1 0 0 0 22 36 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 35 1 0 0 0 0 26 29 2 0 0 0 0 26 35 1 0 0 0 0 27 29 1 0 0 0 0 27 38 1 0 0 0 0 28 33 2 0 0 0 0 28 39 1 0 0 0 0 30 32 2 0 0 0 0 30 37 1 0 0 0 0 31 34 1 0 0 0 0 32 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003999
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	524.24
ALogP	-0.8028
MLogP	3.99
XLogP	6.51
HDA	6
HBD	5
Rotatable Bonds	15
TPSA	123.48
RO5 Violation	2