NPASS drugs

Drug Information

Drug ID:	NPD5604
Drug Name:	F-3796
Molecular Formula:	C23H27N3O3S
Canonical SMILES:	SC(=NCCC1CCN(CC1)Cc1ccccc1)N=C(c1ccc2c(c1)OCO2)O
Standard InCHI:	InChI=1S/C23H27N3O3S/c27-22(19-6-7-20-21(14-19)29-16-28-20)25-23(30)24-11-8-17-9-12-26(13-10-17)15-18-4-2-1-3-5-18/h1-7,14,17H,8-13,15-16H2,(H2,24,25,27,30)
Standard InCHIKey:	OPLHGJDLBDRUTM-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5604

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	205
0.1-0.2	1158
0.2-0.3	5146
0.3-0.4	7730
0.4-0.5	4664
0.5-0.6	8693
0.6-0.7	2869
0.7-0.8	424
0.8-0.85	0
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	0.8533	NPC254610
Intermediate Similarity	0.7949	NPC77572
Intermediate Similarity	0.7871	NPC416184
Intermediate Similarity	0.7849	NPC228040
Intermediate Similarity	0.7829	NPC470706
Intermediate Similarity	0.7778	NPC475959
Intermediate Similarity	0.7748	NPC251466
Intermediate Similarity	0.7746	NPC2314
Intermediate Similarity	0.7697	NPC191302
Intermediate Similarity	0.7697	NPC471073

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Drug Structure

NPD5604 OpenBabel08211708292D 32 35 0 0 0 0 0 0 0 0999 V2000 -12.2094 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2094 4.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3434 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3434 4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4773 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8793 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 4.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7453 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8793 4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6113 4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4773 4.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 2.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 1.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7453 4.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 1.1910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 0.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 1.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 18 2 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 24 1 0 0 0 0 12 26 1 0 0 0 0 13 26 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 25 2 3 0 0 0 22 27 1 0 0 0 0 23 24 2 3 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 27 31 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005647
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	425.18
ALogP	-1.3011
MLogP	3.22
XLogP	5.254
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	105.45
RO5 Violation	1