NPASS drugs

Drug Information

Drug ID:	NPD6995
Drug Name:	Cep-5214
Molecular Formula:	C28H28N2O3
Canonical SMILES:	OCCCn1c2c3Cc4c(c3c3c(c2c2c1ccc(c2)COC(C)C)CNC3=O)cccc4
Standard InCHI:	InChI=1S/C28H28N2O3/c1-16(2)33-15-17-8-9-23-20(12-17)25-22-14-29-28(32)26(22)24-19-7-4-3-6-18(19)13-21(24)27(25)30(23)10-5-11-31/h3-4,6-9,12,16,31H,5,10-11,13-15H2,1-2H3,(H,29,32)
Standard InCHIKey:	MLIFNJABMANKEU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6995

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	287
0.1-0.2	1353
0.2-0.3	5846
0.3-0.4	11324
0.4-0.5	8503
0.5-0.6	1876
0.6-0.7	1477
0.7-0.8	222
0.8-0.85	2
0.85-0.9	0
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
Intermediate Similarity	0.8238	NPC107836
Intermediate Similarity	0.8037	NPC31700
Intermediate Similarity	0.7974	NPC472207
Intermediate Similarity	0.7739	NPC471782
Intermediate Similarity	0.7739	NPC471583
Intermediate Similarity	0.7696	NPC278540
Intermediate Similarity	0.7676	NPC1203
Intermediate Similarity	0.7668	NPC41318
Intermediate Similarity	0.7668	NPC469312
Intermediate Similarity	0.7659	NPC160381

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Drug Structure

NPD6995 OpenBabel08211711352D 35 40 0 0 0 0 0 0 0 0999 V2000 -1.7416 -2.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1643 -1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 -2.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -5.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 -2.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 -1.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 -4.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 -4.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -4.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0063 -6.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 -3.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 -2.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 -0.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9358 -3.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 -1.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -3.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 -2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 -3.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0021 -2.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -1.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -4.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -2.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 -1.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 -2.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -0.1013 0.0000 C 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 0.9618 -3.9312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 -7.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 0.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 -2.7951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5076 0.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 -8.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 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 10 1 0 0 0 0 5 11 1 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 23 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 33 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 27 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 30 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 32 2 0 0 0 0 29 34 1 0 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013086
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	440.21
ALogP	-0.9692
MLogP	3.99
XLogP	5.188
HDA	5
HBD	2
Rotatable Bonds	9
TPSA	63.49
RO5 Violation	1